# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_SKG423
_database_code_depnum_ccdc_archive 'CCDC 1030609'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H157 Gd5 N2 O47 P6'
_chemical_formula_weight         2919.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.110(3)
_cell_length_b                   16.918(3)
_cell_length_c                   25.380(4)
_cell_angle_alpha                99.378(3)
_cell_angle_beta                 90.744(4)
_cell_angle_gamma                105.488(3)
_cell_volume                     5750.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11664
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      29.1

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             2922
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    3.012
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            45450
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             21147
_reflns_number_gt                19909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0396P)²+48.4250P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21147
_refine_ls_number_parameters     1389
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.58709(3) 0.20681(2) 0.16706(2) 0.01637(9) Uani 1 1 d D . . . .
Gd2 Gd 0.61604(3) 0.25905(2) 0.32232(2) 0.01663(9) Uani 1 1 d D . . . .
Gd3 Gd 0.85039(3) 0.26330(2) 0.24041(2) 0.01508(9) Uani 1 1 d D . . . .
Gd4 Gd 0.71001(3) 0.54112(2) 0.23949(2) 0.01650(9) Uani 1 1 d D . . . .
Gd5 Gd 0.62445(3) -0.06881(2) 0.25728(2) 0.02557(10) Uani 1 1 d D . . . .
P1 P 0.47657(15) 0.06711(13) 0.22521(8) 0.0217(4) Uani 1 1 d . . . . .
P2 P 0.77062(15) 0.08418(12) 0.17821(8) 0.0200(4) Uani 1 1 d . . . . .
P3 P 0.72135(15) 0.13144(12) 0.34235(8) 0.0205(4) Uani 1 1 d . . . . .
P4 P 0.81661(14) 0.42996(12) 0.33213(7) 0.0162(4) Uani 1 1 d . . . . .
P5 P 0.77794(14) 0.37147(12) 0.14471(7) 0.0168(4) Uani 1 1 d . . . . .
P6 P 0.49578(14) 0.35912(12) 0.24676(7) 0.0175(4) Uani 1 1 d . . . . .
O1 O 0.5036(4) -0.0035(3) 0.2452(2) 0.0261(12) Uani 1 1 d . . . . .
O2 O 0.5341(4) 0.1535(3) 0.2533(2) 0.0240(12) Uani 1 1 d . . . . .
O3 O 0.4873(4) 0.0685(3) 0.1658(2) 0.0250(12) Uani 1 1 d . . . . .
O4 O 0.3634(4) 0.0597(3) 0.2352(2) 0.0244(12) Uani 1 1 d . . . . .
O5 O 0.7217(4) 0.1542(3) 0.1776(2) 0.0207(11) Uani 1 1 d . . . . .
O6 O 0.8715(4) 0.1254(3) 0.2071(2) 0.0213(11) Uani 1 1 d . . . . .
O7 O 0.7086(4) 0.0107(3) 0.1993(2) 0.0267(12) Uani 1 1 d . . . . .
O8 O 0.7861(4) 0.0514(3) 0.1160(2) 0.0237(12) Uani 1 1 d . . . . .
O9 O 0.7506(4) 0.1890(3) 0.3014(2) 0.0188(11) Uani 1 1 d . . . . .
O10 O 0.6367(4) 0.1543(3) 0.3714(2) 0.0238(12) Uani 1 1 d . . . . .
O11 O 0.7000(4) 0.0398(3) 0.3204(2) 0.0252(12) Uani 1 1 d . . . . .
O12 O 0.8194(4) 0.1571(4) 0.3820(2) 0.0277(13) Uani 1 1 d . . . . .
O13 O 0.7330(4) 0.3748(3) 0.35753(19) 0.0207(11) Uani 1 1 d . . . . .
O14 O 0.8809(4) 0.3813(3) 0.3029(2) 0.0206(11) Uani 1 1 d . . . . .
O15 O 0.7811(4) 0.4840(3) 0.2987(2) 0.0209(11) Uani 1 1 d . . . . .
O16 O 0.8863(4) 0.4906(3) 0.3819(2) 0.0197(11) Uani 1 1 d . . . . .
O17 O 0.8516(4) 0.3382(3) 0.1716(2) 0.0202(11) Uani 1 1 d . . . . .
O18 O 0.6836(4) 0.3039(3) 0.1249(2) 0.0221(12) Uani 1 1 d . . . . .
O19 O 0.7591(4) 0.4484(3) 0.1774(2) 0.0222(12) Uani 1 1 d . . . . .
O20 O 0.8294(4) 0.3992(3) 0.0911(2) 0.0211(11) Uani 1 1 d . . . . .
O21 O 0.4898(4) 0.2921(3) 0.1982(2) 0.0219(11) Uani 1 1 d . . . . .
O22 O 0.5108(4) 0.3299(3) 0.2986(2) 0.0210(11) Uani 1 1 d . . . . .
O23 O 0.5658(4) 0.4416(3) 0.2418(2) 0.0214(11) Uani 1 1 d . . . . .
O24 O 0.3849(4) 0.3727(3) 0.2487(2) 0.0216(11) Uani 1 1 d . . . . .
O25 O 0.6897(4) 0.2929(3) 0.24234(19) 0.0155(10) Uani 1 1 d . . . . .
O26 O 0.7724(4) 0.7037(4) 0.2421(3) 0.0364(15) Uani 1 1 d . . . . .
O27 O 0.8779(4) 0.6325(4) 0.2409(3) 0.0359(15) Uani 1 1 d . . . . .
O28 O 0.9275(5) 0.7677(4) 0.2491(3) 0.0507(19) Uani 1 1 d . . . . .
O29 O 0.6344(9) -0.1241(5) 0.3431(3) 0.083(3) Uani 1 1 d . . . . .
O30 O 0.5935(6) -0.2220(4) 0.2729(3) 0.0538(19) Uani 1 1 d . . . . .
O31 O 0.6223(8) -0.2549(6) 0.3521(3) 0.077(3) Uani 1 1 d . . . . .
O32 O 0.6119(5) 0.1296(4) 0.0768(2) 0.0387(16) Uani 1 1 d . . . . .
H32A H 0.6225 0.0800 0.0709 0.058 Uiso 1 1 d R U . . .
H32B H 0.6114 0.1481 0.0462 0.058 Uiso 1 1 d R U . . .
O33 O 0.4512(5) 0.2035(5) 0.1027(3) 0.053(2) Uani 1 1 d D . . . .
O34 O 0.5331(5) 0.2795(4) 0.4038(2) 0.0325(14) Uani 1 1 d D . . . .
O35 O 1.0216(4) 0.3156(4) 0.2212(2) 0.0281(13) Uani 1 1 d D . . . .
O36 O 0.9605(4) 0.2344(4) 0.3101(2) 0.0326(14) Uani 1 1 d D . . . .
O37 O 0.7074(5) 0.6144(4) 0.3309(2) 0.0397(16) Uani 1 1 d . . . . .
H37A H 0.6490 0.5957 0.3447 0.060 Uiso 1 1 d R U . . .
H37B H 0.7175 0.6689 0.3310 0.060 Uiso 1 1 d R U . . .
O38 O 0.5748(4) 0.6076(3) 0.2410(2) 0.0240(12) Uani 1 1 d . . . . .
H38A H 0.5558 0.6095 0.2082 0.036 Uiso 1 1 d R U . . .
H38B H 0.5952 0.6587 0.2589 0.036 Uiso 1 1 d R U . . .
O39 O 0.6841(5) 0.5686(4) 0.1494(2) 0.0400(16) Uani 1 1 d D . . . .
O40 O 0.4547(9) -0.1279(6) 0.2902(5) 0.121(5) Uani 1 1 d . . . . .
O41 O 0.7710(4) -0.1144(4) 0.2520(3) 0.0349(14) Uani 1 1 d . . . . .
H41A H 0.7604 -0.1634 0.2619 0.052 Uiso 1 1 d R U . . .
H41B H 0.8185 -0.0782 0.2733 0.052 Uiso 1 1 d R U . . .
O42 O 0.5617(6) -0.1515(4) 0.1708(3) 0.0517(19) Uani 1 1 d D . . . .
O43 O 0.4959(7) 0.1907(5) 0.4828(3) 0.061(2) Uani 1 1 d . . . . .
H43A H 0.4882 0.1396 0.4721 0.091 Uiso 1 1 calc R U . . .
O44 O 0.5088(12) 0.0461(12) 0.4251(7) 0.157(7) Uani 1 1 d D . . . .
H44 H 0.5422 0.0720 0.4030 0.236 Uiso 1 1 calc R U . . .
O45 O 0.5348(8) 0.9464(6) 0.1010(4) 0.078(3) Uani 1 1 d . . . . .
H45 H 0.5256 0.9908 0.1174 0.118 Uiso 1 1 calc R U . . .
O46 O 0.1849(5) 0.2588(5) 0.2208(3) 0.057(2) Uani 1 1 d . . . . .
H46A H 0.2373 0.2725 0.2402 0.085 Uiso 1 1 calc R U . . .
O47 O 0.9277(5) 0.0111(5) 0.2549(4) 0.059(2) Uani 1 1 d . . . . .
H47 H 0.9172 0.0563 0.2507 0.088 Uiso 1 1 calc R U . . .
N1 N 0.8612(5) 0.7038(5) 0.2449(3) 0.0336(17) Uani 1 1 d . . . . .
N2 N 0.6185(8) -0.2014(6) 0.3243(4) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.2958(6) 0.0012(5) 0.2594(3) 0.0290(19) Uani 1 1 d . . . . .
C6 C 0.2527(6) -0.0764(6) 0.2287(4) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.1798(7) -0.1323(6) 0.2520(5) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.1477 -0.1856 0.2321 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1550(8) -0.1103(7) 0.3027(5) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.1067 -0.1491 0.3182 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1995(7) -0.0319(7) 0.3323(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.1798 -0.0175 0.3674 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2725(7) 0.0260(6) 0.3114(4) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.2767(7) -0.0971(6) 0.1708(4) 0.047(3) Uani 1 1 d D . . . .
H10 H 0.3498 -0.0834 0.1686 0.056 Uiso 1 1 calc R U . A 1
C11A C 0.2343(12) -0.0405(11) 0.1378(6) 0.056(5) Uani 0.693(16) 1 d D . P B 1
H11A H 0.1622 -0.0569 0.1374 0.084 Uiso 0.693(16) 1 calc R U P B 1
H11B H 0.2549 -0.0479 0.1010 0.084 Uiso 0.693(16) 1 calc R U P B 1
H11C H 0.2597 0.0180 0.1546 0.084 Uiso 0.693(16) 1 calc R U P B 1
C12A C 0.2313(13) -0.1856(10) 0.1436(8) 0.076(6) Uani 0.693(16) 1 d D . P B 1
H12A H 0.2568 -0.2234 0.1616 0.114 Uiso 0.693(16) 1 calc R U P B 1
H12B H 0.2481 -0.1919 0.1060 0.114 Uiso 0.693(16) 1 calc R U P B 1
H12C H 0.1596 -0.1992 0.1454 0.114 Uiso 0.693(16) 1 calc R U P B 1
C11B C 0.189(2) -0.115(2) 0.1321(15) 0.062(13) Uani 0.307(16) 1 d D . P B 2
H11D H 0.1422 -0.1684 0.1361 0.093 Uiso 0.307(16) 1 calc R U P B 2
H11E H 0.2100 -0.1192 0.0954 0.093 Uiso 0.307(16) 1 calc R U P B 2
H11F H 0.1560 -0.0707 0.1395 0.093 Uiso 0.307(16) 1 calc R U P B 2
C12B C 0.304(3) -0.1844(16) 0.1659(17) 0.076(6) Uani 0.307(16) 1 d D . P B 2
H12D H 0.3597 -0.1784 0.1912 0.114 Uiso 0.307(16) 1 calc R U P B 2
H12E H 0.3225 -0.2006 0.1294 0.114 Uiso 0.307(16) 1 calc R U P B 2
H12F H 0.2471 -0.2274 0.1740 0.114 Uiso 0.307(16) 1 calc R U P B 2
C7 C 0.3196(7) 0.1132(6) 0.3422(4) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.3926 0.1243 0.3400 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2886(8) 0.1787(6) 0.3177(4) 0.047(3) Uani 1 1 d . . . . .
H9A H 0.3009 0.1719 0.2795 0.070 Uiso 1 1 calc R U . . .
H9B H 0.3266 0.2342 0.3356 0.070 Uiso 1 1 calc R U . . .
H9C H 0.2183 0.1726 0.3221 0.070 Uiso 1 1 calc R U . . .
C8 C 0.2982(10) 0.1229(9) 0.4008(4) 0.068(4) Uani 1 1 d . . . . .
H8A H 0.2283 0.1196 0.4044 0.102 Uiso 1 1 calc R U . . .
H8B H 0.3384 0.1770 0.4196 0.102 Uiso 1 1 calc R U . . .
H8C H 0.3142 0.0783 0.4163 0.102 Uiso 1 1 calc R U . . .
C13 C 0.8780(6) 0.0436(5) 0.0972(3) 0.0246(17) Uani 1 1 d . . . . .
C14 C 0.8991(7) -0.0325(5) 0.0982(3) 0.0300(19) Uani 1 1 d . . . . .
C15 C 0.9918(8) -0.0361(7) 0.0804(4) 0.043(3) Uani 1 1 d . . . . .
H15 H 1.0108 -0.0858 0.0807 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0573(7) 0.0301(7) 0.0623(4) 0.042(3) Uani 1 1 d . . . . .
H16 H 1.1205 0.0264 0.0518 0.050 Uiso 1 1 calc R U . . .
C17 C 1.0275(7) 0.1020(6) 0.0600(3) 0.039(2) Uani 1 1 d . . . . .
H17 H 1.0702 0.1465 0.0462 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9371(6) 0.1101(5) 0.0776(3) 0.0284(19) Uani 1 1 d . . . . .
C19 C 0.8266(8) -0.1069(6) 0.1139(4) 0.043(2) Uani 1 1 d . . . . .
H19 H 0.7921 -0.0862 0.1452 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7486(9) -0.1462(7) 0.0669(5) 0.059(3) Uani 1 1 d . . . . .
H21A H 0.7177 -0.1041 0.0583 0.089 Uiso 1 1 calc R U . . .
H21B H 0.6983 -0.1925 0.0771 0.089 Uiso 1 1 calc R U . . .
H21C H 0.7805 -0.1668 0.0355 0.089 Uiso 1 1 calc R U . . .
C20 C 0.8720(10) -0.1721(7) 0.1298(5) 0.059(3) Uani 1 1 d . . . . .
H20A H 0.8926 -0.2027 0.0979 0.089 Uiso 1 1 calc R U . . .
H20B H 0.8232 -0.2110 0.1472 0.089 Uiso 1 1 calc R U . . .
H20C H 0.9293 -0.1448 0.1548 0.089 Uiso 1 1 calc R U . . .
C22 C 0.9011(7) 0.1839(6) 0.0689(4) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.8576 0.1936 0.0987 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8363(11) 0.1608(8) 0.0174(4) 0.069(4) Uani 1 1 d . . . . .
H23A H 0.8762 0.1512 -0.0131 0.103 Uiso 1 1 calc R U . . .
H23B H 0.8074 0.2062 0.0134 0.103 Uiso 1 1 calc R U . . .
H23C H 0.7836 0.1099 0.0185 0.103 Uiso 1 1 calc R U . . .
C24 C 0.9825(10) 0.2642(7) 0.0717(7) 0.085(5) Uani 1 1 d . . . . .
H24A H 1.0267 0.2721 0.1034 0.127 Uiso 1 1 calc R U . . .
H24B H 0.9535 0.3112 0.0741 0.127 Uiso 1 1 calc R U . . .
H24C H 1.0198 0.2613 0.0395 0.127 Uiso 1 1 calc R U . . .
C25 C 0.8174(7) 0.1362(6) 0.4337(4) 0.043(3) Uani 1 1 d . . . . .
C26 C 0.7967(10) 0.1943(9) 0.4752(4) 0.067(4) Uani 1 1 d . . . . .
C27 C 0.7903(16) 0.1771(12) 0.5250(6) 0.113(7) Uani 1 1 d . . . . .
H27 H 0.7757 0.2148 0.5537 0.136 Uiso 1 1 calc R U . . .
C28 C 0.8053(17) 0.1050(12) 0.5330(6) 0.122(8) Uani 1 1 d . . . . .
H28 H 0.7985 0.0928 0.5682 0.146 Uiso 1 1 calc R U . . .
C29 C 0.8297(13) 0.0465(9) 0.4948(7) 0.103(6) Uani 1 1 d . . . . .
H29 H 0.8402 -0.0029 0.5038 0.123 Uiso 1 1 calc R U . . .
C30 C 0.8390(10) 0.0630(7) 0.4400(5) 0.070(4) Uani 1 1 d . . . . .
C31 C 0.7920(10) 0.2813(8) 0.4666(5) 0.067(4) Uani 1 1 d . . . . .
H31 H 0.7658 0.2754 0.4290 0.081 Uiso 1 1 calc R U . . .
C32 C 0.8964(10) 0.3382(8) 0.4713(5) 0.063(3) Uani 1 1 d . . . . .
H32C H 0.9239 0.3467 0.5080 0.094 Uiso 1 1 calc R U . . .
H32D H 0.8954 0.3919 0.4620 0.094 Uiso 1 1 calc R U . . .
H32E H 0.9371 0.3125 0.4467 0.094 Uiso 1 1 calc R U . . .
C33 C 0.7278(10) 0.3200(10) 0.5019(7) 0.099(6) Uani 1 1 d . . . . .
H33A H 0.6604 0.2835 0.4974 0.149 Uiso 1 1 calc R U . . .
H33B H 0.7283 0.3739 0.4923 0.149 Uiso 1 1 calc R U . . .
H33C H 0.7524 0.3282 0.5392 0.149 Uiso 1 1 calc R U . . .
C37 C 0.9019(6) 0.5766(5) 0.3943(3) 0.0230(17) Uani 1 1 d . . . . .
C38 C 0.9761(6) 0.6272(5) 0.3698(3) 0.0244(17) Uani 1 1 d . . . . .
C39 C 0.9945(7) 0.7128(5) 0.3860(4) 0.036(2) Uani 1 1 d . . . . .
H39A H 1.0448 0.7493 0.3702 0.043 Uiso 1 1 calc R U . . .
C40 C 0.9414(9) 0.7457(6) 0.4246(4) 0.050(3) Uani 1 1 d . . . . .
H40 H 0.9545 0.8044 0.4345 0.060 Uiso 1 1 calc R U . . .
C41 C 0.8694(7) 0.6939(6) 0.4487(4) 0.039(2) Uani 1 1 d . . . . .
H41 H 0.8338 0.7174 0.4756 0.047 Uiso 1 1 calc R U . . .
C42 C 0.8477(6) 0.6071(5) 0.4345(3) 0.0298(19) Uani 1 1 d . . . . .
C43 C 1.0375(6) 0.5896(5) 0.3292(3) 0.0255(17) Uani 1 1 d . . . . .
H43 H 0.9908 0.5461 0.3026 0.031 Uiso 1 1 calc R U . . .
C44 C 1.1011(6) 0.5463(6) 0.3566(4) 0.035(2) Uani 1 1 d . . . . .
H44A H 1.1494 0.5877 0.3821 0.053 Uiso 1 1 calc R U . . .
H44B H 1.1356 0.5181 0.3296 0.053 Uiso 1 1 calc R U . . .
H44C H 1.0592 0.5054 0.3756 0.053 Uiso 1 1 calc R U . . .
C45 C 1.1009(7) 0.6520(6) 0.2985(4) 0.036(2) Uani 1 1 d . . . . .
H45A H 1.0604 0.6833 0.2841 0.054 Uiso 1 1 calc R U . . .
H45B H 1.1290 0.6224 0.2690 0.054 Uiso 1 1 calc R U . . .
H45C H 1.1542 0.6906 0.3225 0.054 Uiso 1 1 calc R U . . .
C46 C 0.7751(7) 0.5501(6) 0.4639(4) 0.039(2) Uani 1 1 d . . . . .
H46 H 0.7583 0.4927 0.4423 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8238(8) 0.5481(7) 0.5179(4) 0.051(3) Uani 1 1 d . . . . .
H47A H 0.8834 0.5294 0.5118 0.077 Uiso 1 1 calc R U . . .
H47B H 0.7777 0.5094 0.5367 0.077 Uiso 1 1 calc R U . . .
H47C H 0.8412 0.6040 0.5395 0.077 Uiso 1 1 calc R U . . .
C48 C 0.6789(8) 0.5762(8) 0.4724(5) 0.061(3) Uani 1 1 d . . . . .
H48A H 0.6928 0.6295 0.4971 0.092 Uiso 1 1 calc R U . . .
H48B H 0.6311 0.5336 0.4875 0.092 Uiso 1 1 calc R U . . .
H48C H 0.6518 0.5822 0.4380 0.092 Uiso 1 1 calc R U . . .
C49 C 0.8263(6) 0.4704(5) 0.0711(3) 0.0198(16) Uani 1 1 d . . . . .
C50 C 0.7471(6) 0.4670(5) 0.0364(3) 0.0253(17) Uani 1 1 d . . . . .
C51 C 0.7494(7) 0.5406(6) 0.0165(3) 0.032(2) Uani 1 1 d . . . . .
H51 H 0.6971 0.5410 -0.0073 0.039 Uiso 1 1 calc R U . . .
C52 C 0.8258(7) 0.6121(6) 0.0309(4) 0.038(2) Uani 1 1 d . . . . .
H52 H 0.8250 0.6613 0.0176 0.045 Uiso 1 1 calc R U . . .
C53 C 0.9028(7) 0.6120(5) 0.0643(3) 0.034(2) Uani 1 1 d . . . . .
H53 H 0.9556 0.6612 0.0732 0.041 Uiso 1 1 calc R U . . .
C54 C 0.9058(6) 0.5408(5) 0.0858(3) 0.0224(17) Uani 1 1 d . . . . .
C55 C 0.6679(7) 0.3861(6) 0.0163(3) 0.035(2) Uani 1 1 d . . . . .
H55 H 0.6482 0.3574 0.0476 0.042 Uiso 1 1 calc R U . . .
C56 C 0.7112(8) 0.3292(6) -0.0240(5) 0.057(3) Uani 1 1 d . . . . .
H56A H 0.7286 0.3550 -0.0557 0.086 Uiso 1 1 calc R U . . .
H56B H 0.6623 0.2752 -0.0346 0.086 Uiso 1 1 calc R U . . .
H56C H 0.7703 0.3210 -0.0076 0.086 Uiso 1 1 calc R U . . .
C57 C 0.5753(8) 0.3979(7) -0.0093(4) 0.049(3) Uani 1 1 d . . . . .
H57A H 0.5512 0.4385 0.0150 0.074 Uiso 1 1 calc R U . . .
H57B H 0.5244 0.3445 -0.0163 0.074 Uiso 1 1 calc R U . . .
H57C H 0.5908 0.4181 -0.0431 0.074 Uiso 1 1 calc R U . . .
C58 C 0.9939(6) 0.5386(6) 0.1179(4) 0.034(2) Uani 1 1 d . . . . .
H58 H 0.9705 0.5020 0.1450 0.041 Uiso 1 1 calc R U . . .
C59 C 1.0593(8) 0.4984(7) 0.0811(5) 0.052(3) Uani 1 1 d . . . . .
H59A H 1.0203 0.4440 0.0621 0.078 Uiso 1 1 calc R U . . .
H59B H 1.1139 0.4913 0.1024 0.078 Uiso 1 1 calc R U . . .
H59C H 1.0857 0.5343 0.0550 0.078 Uiso 1 1 calc R U . . .
C60 C 1.0554(8) 0.6226(7) 0.1478(4) 0.056(3) Uani 1 1 d . . . . .
H60A H 1.0893 0.6562 0.1220 0.084 Uiso 1 1 calc R U . . .
H60B H 1.1041 0.6141 0.1725 0.084 Uiso 1 1 calc R U . . .
H60C H 1.0122 0.6517 0.1679 0.084 Uiso 1 1 calc R U . . .
C61 C 0.3657(5) 0.4467(5) 0.2397(3) 0.0247(17) Uani 1 1 d . . . . .
C62 C 0.3644(6) 0.5076(5) 0.2846(3) 0.0272(18) Uani 1 1 d . . . . .
C63 C 0.3388(6) 0.5777(6) 0.2746(4) 0.036(2) Uani 1 1 d . . . . .
H63 H 0.3356 0.6199 0.3037 0.043 Uiso 1 1 calc R U . . .
C64 C 0.3180(6) 0.5870(6) 0.2227(4) 0.037(2) Uani 1 1 d . . . . .
H64 H 0.3020 0.6361 0.2166 0.045 Uiso 1 1 calc R U . . .
C65 C 0.3201(6) 0.5267(7) 0.1806(4) 0.040(2) Uani 1 1 d . . . . .
H65 H 0.3055 0.5345 0.1454 0.048 Uiso 1 1 calc R U . . .
C66 C 0.3431(6) 0.4539(6) 0.1876(3) 0.0303(19) Uani 1 1 d . . . . .
C67 C 0.3882(7) 0.4908(6) 0.3398(3) 0.033(2) Uani 1 1 d . . . . .
H67 H 0.4469 0.4680 0.3370 0.039 Uiso 1 1 calc R U . . .
C68 C 0.3043(7) 0.4254(6) 0.3573(4) 0.035(2) Uani 1 1 d . . . . .
H68A H 0.2457 0.4461 0.3609 0.053 Uiso 1 1 calc R U . . .
H68B H 0.3233 0.4135 0.3918 0.053 Uiso 1 1 calc R U . . .
H68C H 0.2897 0.3743 0.3305 0.053 Uiso 1 1 calc R U . . .
C69 C 0.4160(8) 0.5708(6) 0.3821(4) 0.048(3) Uani 1 1 d . . . . .
H69A H 0.4677 0.6133 0.3691 0.073 Uiso 1 1 calc R U . . .
H69B H 0.4401 0.5587 0.4155 0.073 Uiso 1 1 calc R U . . .
H69C H 0.3578 0.5914 0.3887 0.073 Uiso 1 1 calc R U . . .
C70 C 0.3452(6) 0.3866(6) 0.1401(3) 0.034(2) Uani 1 1 d . . . . .
H70 H 0.3525 0.3370 0.1548 0.040 Uiso 1 1 calc R U . . .
C71 C 0.4345(8) 0.4146(8) 0.1071(4) 0.051(3) Uani 1 1 d . . . . .
H71A H 0.4329 0.4663 0.0950 0.076 Uiso 1 1 calc R U . . .
H71B H 0.4324 0.3712 0.0760 0.076 Uiso 1 1 calc R U . . .
H71C H 0.4952 0.4240 0.1292 0.076 Uiso 1 1 calc R U . . .
C72 C 0.2498(8) 0.3591(7) 0.1052(4) 0.049(3) Uani 1 1 d . . . . .
H72A H 0.1945 0.3386 0.1269 0.074 Uiso 1 1 calc R U . . .
H72B H 0.2534 0.3145 0.0760 0.074 Uiso 1 1 calc R U . . .
H72C H 0.2401 0.4064 0.0903 0.074 Uiso 1 1 calc R U . . .
C73 C 0.3775(11) 0.1431(11) 0.0696(6) 0.111(7) Uani 1 1 d D . . . .
H73A H 0.3541 0.1683 0.0418 0.167 Uiso 1 1 calc R U . . .
H73B H 0.3226 0.1207 0.0910 0.167 Uiso 1 1 calc R U . . .
H73C H 0.4043 0.0979 0.0529 0.167 Uiso 1 1 calc R U . . .
C74 C 0.5103(9) 0.3540(7) 0.4253(4) 0.055(3) Uani 1 1 d D . . . .
H74A H 0.5242 0.3924 0.3996 0.083 Uiso 1 1 calc R U . . .
H74B H 0.5506 0.3797 0.4586 0.083 Uiso 1 1 calc R U . . .
H74C H 0.4404 0.3418 0.4327 0.083 Uiso 1 1 calc R U . . .
C75 C 1.0649(7) 0.4018(5) 0.2162(4) 0.036(2) Uani 1 1 d D . . . .
H75A H 1.0731 0.4059 0.1784 0.055 Uiso 1 1 calc R U . . .
H75B H 1.1293 0.4224 0.2360 0.055 Uiso 1 1 calc R U . . .
H75C H 1.0215 0.4355 0.2310 0.055 Uiso 1 1 calc R U . . .
C76 C 1.0423(6) 0.2932(6) 0.3402(4) 0.039(2) Uani 1 1 d D . . . .
H76A H 1.0936 0.3129 0.3161 0.058 Uiso 1 1 calc R U . . .
H76B H 1.0685 0.2667 0.3665 0.058 Uiso 1 1 calc R U . . .
H76C H 1.0211 0.3404 0.3589 0.058 Uiso 1 1 calc R U . . .
C78 C 0.5039(17) -0.2306(9) 0.1605(7) 0.135(9) Uani 1 1 d D . . . .
H78A H 0.5038 -0.2562 0.1925 0.203 Uiso 1 1 calc R U . . .
H78B H 0.5294 -0.2625 0.1310 0.203 Uiso 1 1 calc R U . . .
H78C H 0.4365 -0.2306 0.1506 0.203 Uiso 1 1 calc R U . . .
C79 C 0.4448(13) 0.2016(10) 0.5289(6) 0.098(6) Uani 1 1 d . . . . .
H79A H 0.3824 0.1578 0.5255 0.147 Uiso 1 1 calc R U . . .
H79B H 0.4314 0.2562 0.5335 0.147 Uiso 1 1 calc R U . . .
H79C H 0.4847 0.1985 0.5600 0.147 Uiso 1 1 calc R U . . .
C80 C 0.4723(12) 0.9182(9) 0.0556(5) 0.081(4) Uani 1 1 d . . . . .
H80A H 0.4808 0.9625 0.0341 0.122 Uiso 1 1 calc R U . . .
H80B H 0.4040 0.9023 0.0659 0.122 Uiso 1 1 calc R U . . .
H80C H 0.4877 0.8697 0.0346 0.122 Uiso 1 1 calc R U . . .
C81 C 0.1821(10) 0.1858(7) 0.1827(5) 0.065(3) Uani 1 1 d . . . . .
H81A H 0.2175 0.2018 0.1515 0.097 Uiso 1 1 calc R U . . .
H81B H 0.1135 0.1557 0.1715 0.097 Uiso 1 1 calc R U . . .
H81C H 0.2134 0.1497 0.1991 0.097 Uiso 1 1 calc R U . . .
C82 C 0.557(2) -0.0055(14) 0.4418(15) 0.33(3) Uani 1 1 d D . . . .
H82A H 0.6157 -0.0039 0.4218 0.491 Uiso 1 1 calc R U . . .
H82B H 0.5131 -0.0624 0.4356 0.491 Uiso 1 1 calc R U . . .
H82C H 0.5754 0.0124 0.4801 0.491 Uiso 1 1 calc R U . . .
C83 C 1.0236(9) 0.0105(9) 0.2397(6) 0.077(4) Uani 1 1 d . . . . .
H83A H 1.0270 0.0095 0.2011 0.115 Uiso 1 1 calc R U . . .
H83B H 1.0390 -0.0390 0.2489 0.115 Uiso 1 1 calc R U . . .
H83C H 1.0714 0.0607 0.2588 0.115 Uiso 1 1 calc R U . . .
C84 C 0.4023(15) -0.1779(12) 0.3212(8) 0.129(8) Uani 1 1 d . . . . .
H84A H 0.3467 -0.2184 0.2998 0.193 Uiso 1 1 calc R U . . .
H84B H 0.3774 -0.1447 0.3502 0.193 Uiso 1 1 calc R U . . .
H84C H 0.4443 -0.2074 0.3363 0.193 Uiso 1 1 calc R U . . .
C85 C 0.6398(10) 0.6231(9) 0.1271(5) 0.069(4) Uani 1 1 d D . . . .
H85A H 0.6705 0.6354 0.0939 0.103 Uiso 1 1 calc R U . . .
H85B H 0.6491 0.6750 0.1527 0.103 Uiso 1 1 calc R U . . .
H85C H 0.5691 0.5964 0.1194 0.103 Uiso 1 1 calc R U . . .
C34 C 0.8719(12) 0.0122(10) 0.3959(7) 0.086(4) Uani 1 1 d . U . . .
C35A C 0.836(3) -0.0802(13) 0.4072(11) 0.119(12) Uani 0.71(3) 1 d . . P C 1
H35A H 0.8548 -0.0812 0.4444 0.179 Uiso 0.71(3) 1 calc R U P C 1
H35B H 0.8667 -0.1161 0.3830 0.179 Uiso 0.71(3) 1 calc R U P C 1
H35C H 0.7641 -0.1004 0.4013 0.179 Uiso 0.71(3) 1 calc R U P C 1
C36A C 0.968(5) 0.003(5) 0.393(3) 0.103(8) Uani 0.31(3) 1 d . . P C 1
H36A H 1.0109 0.0510 0.3805 0.155 Uiso 0.31(3) 1 calc R U P C 1
H36B H 0.9669 -0.0481 0.3683 0.155 Uiso 0.31(3) 1 calc R U P C 1
H36C H 0.9924 -0.0005 0.4288 0.155 Uiso 0.31(3) 1 calc R U P C 1
C35B C 0.897(7) -0.078(3) 0.375(3) 0.119(12) Uani 0.29(3) 1 d . . P C 2
H35D H 0.8852 -0.1119 0.4032 0.179 Uiso 0.29(3) 1 calc R U P C 2
H35E H 0.9667 -0.0672 0.3664 0.179 Uiso 0.29(3) 1 calc R U P C 2
H35F H 0.8552 -0.1075 0.3430 0.179 Uiso 0.29(3) 1 calc R U P C 2
C36B C 0.9893(19) 0.064(2) 0.3918(12) 0.103(8) Uani 0.69(3) 1 d . U P C 2
H36D H 0.9953 0.1241 0.3971 0.155 Uiso 0.69(3) 1 calc R U P C 2
H36E H 1.0112 0.0466 0.3564 0.155 Uiso 0.69(3) 1 calc R U P C 2
H36F H 1.0303 0.0527 0.4194 0.155 Uiso 0.69(3) 1 calc R U P C 2
H33 H 0.433(6) 0.249(3) 0.108(4) 0.155 Uiso 1 1 d D U . . .
H34 H 0.519(11) 0.244(4) 0.426(3) 0.155 Uiso 1 1 d D U . . .
H35 H 1.068(3) 0.290(3) 0.221(6) 0.155 Uiso 1 1 d D U . . .
H36 H 0.944(5) 0.190(4) 0.326(3) 0.155 Uiso 1 1 d D U . . .
H39 H 0.715(10) 0.545(8) 0.1247(14) 0.155 Uiso 1 1 d D U . . .
H42 H 0.567(11) -0.130(3) 0.1416(12) 0.155 Uiso 1 1 d D U . . .
H25 H 0.690(6) 0.344(6) 0.246(3) 0.02(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O18 2.261(5) . ?
Gd1 O21 2.303(5) . ?
Gd1 O5 2.332(5) . ?
Gd1 O3 2.382(5) . ?
Gd1 O25 2.401(5) . ?
Gd1 O33 2.485(6) . ?
Gd1 O32 2.523(6) . ?
Gd1 O2 2.547(5) . ?
Gd1 P1 3.070(2) . ?
Gd1 Gd2 3.8868(8) . ?
Gd1 Gd3 3.9404(9) . ?
Gd2 O13 2.241(5) . ?
Gd2 O22 2.272(5) . ?
Gd2 O2 2.327(5) . ?
Gd2 O25 2.376(5) . ?
Gd2 O10 2.401(5) . ?
Gd2 O34 2.411(5) . ?
Gd2 O9 2.513(5) . ?
Gd2 P3 3.030(2) . ?
Gd2 Gd3 3.9194(8) . ?
Gd3 O14 2.275(5) . ?
Gd3 O17 2.317(5) . ?
Gd3 O9 2.388(5) . ?
Gd3 O35 2.425(5) . ?
Gd3 O6 2.446(5) . ?
Gd3 O25 2.449(5) . ?
Gd3 O36 2.529(5) . ?
Gd3 O5 2.534(5) . ?
Gd3 P2 3.085(2) . ?
Gd4 O15 2.269(5) . ?
Gd4 O23 2.277(5) . ?
Gd4 O19 2.286(5) . ?
Gd4 O39 2.449(6) . ?
Gd4 O37 2.453(6) . ?
Gd4 O27 2.455(6) . ?
Gd4 O38 2.458(5) . ?
Gd4 O26 2.644(6) . ?
Gd4 N1 2.980(7) . ?
Gd5 O11 2.242(5) . ?
Gd5 O7 2.285(6) . ?
Gd5 O1 2.307(5) . ?
Gd5 O41 2.390(6) . ?
Gd5 O42 2.418(7) . ?
Gd5 O29 2.523(9) . ?
Gd5 O40 2.546(10) . ?
Gd5 O30 2.607(7) . ?
P1 O1 1.506(6) . ?
P1 O3 1.520(6) . ?
P1 O2 1.522(6) . ?
P1 O4 1.595(5) . ?
P2 O7 1.499(6) . ?
P2 O5 1.524(5) . ?
P2 O6 1.525(5) . ?
P2 O8 1.623(5) . ?
P3 O11 1.507(6) . ?
P3 O10 1.515(6) . ?
P3 O9 1.525(5) . ?
P3 O12 1.616(5) . ?
P4 O14 1.507(5) . ?
P4 O15 1.515(5) . ?
P4 O13 1.519(5) . ?
P4 O16 1.620(5) . ?
P5 O17 1.510(5) . ?
P5 O19 1.514(5) . ?
P5 O18 1.522(5) . ?
P5 O20 1.628(5) . ?
P6 O23 1.504(5) . ?
P6 O22 1.512(5) . ?
P6 O21 1.517(5) . ?
P6 O24 1.641(5) . ?
O4 C1 1.406(9) . ?
O8 C13 1.419(10) . ?
O12 C25 1.413(10) . ?
O16 C37 1.394(9) . ?
O20 C49 1.392(9) . ?
O24 C61 1.402(9) . ?
O25 H25 0.85(9) . ?
O26 N1 1.253(9) . ?
O27 N1 1.278(9) . ?
O28 N1 1.214(9) . ?
O29 N2 1.275(11) . ?
O30 N2 1.312(12) . ?
O31 N2 1.247(11) . ?
O32 H32A 0.8807 . ?
O32 H32B 0.8820 . ?
O33 C73 1.401(14) . ?
O33 H33 0.876(10) . ?
O34 C74 1.409(11) . ?
O34 H34 0.875(9) . ?
O35 C75 1.450(10) . ?
O35 H35 0.874(10) . ?
O36 C76 1.422(10) . ?
O36 H36 0.875(10) . ?
O37 H37A 0.8959 . ?
O37 H37B 0.8950 . ?
O38 H38A 0.8800 . ?
O38 H38B 0.8786 . ?
O39 C85 1.425(11) . ?
O39 H39 0.872(10) . ?
O40 C84 1.332(16) . ?
O41 H41A 0.8817 . ?
O41 H41B 0.8827 . ?
O42 C78 1.349(16) . ?
O42 H42 0.875(10) . ?
O43 C79 1.393(14) . ?
O43 H43A 0.8400 . ?
O44 C82 1.350(18) . ?
O44 H44 0.8400 . ?
O45 C80 1.378(14) . ?
O45 H45 0.8400 . ?
O46 C81 1.430(13) . ?
O46 H46A 0.8400 . ?
O47 C83 1.414(14) . ?
O47 H47 0.8400 . ?
C1 C2 1.388(13) . ?
C1 C6 1.388(12) . ?
C6 C5 1.407(13) . ?
C6 C10 1.519(14) . ?
C5 C4 1.358(16) . ?
C5 H5 0.9500 . ?
C4 C3 1.392(15) . ?
C4 H4 0.9500 . ?
C3 C2 1.396(12) . ?
C3 H3 0.9500 . ?
C2 C7 1.523(13) . ?
C10 C12A 1.506(14) . ?
C10 C11B 1.508(16) . ?
C10 C11A 1.591(14) . ?
C10 C12B 1.610(18) . ?
C10 H10 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C7 C9 1.510(13) . ?
C7 C8 1.512(14) . ?
C7 H7 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 C18 1.380(12) . ?
C13 C14 1.401(11) . ?
C14 C15 1.402(13) . ?
C14 C19 1.508(14) . ?
C15 C16 1.394(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(12) . ?
C17 H17 0.9500 . ?
C18 C22 1.513(12) . ?
C19 C20 1.520(13) . ?
C19 C21 1.546(14) . ?
C19 H19 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C24 1.518(14) . ?
C22 C23 1.519(15) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.383(15) . ?
C25 C26 1.410(17) . ?
C26 C27 1.341(18) . ?
C26 C31 1.541(18) . ?
C27 C28 1.34(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.38(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.46(2) . ?
C29 H29 0.9500 . ?
C30 C34 1.46(2) . ?
C31 C33 1.481(18) . ?
C31 C32 1.520(18) . ?
C31 H31 1.0000 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 C38 1.388(11) . ?
C37 C42 1.396(11) . ?
C38 C39 1.392(11) . ?
C38 C43 1.523(11) . ?
C39 C40 1.376(14) . ?
C39 H39A 0.9500 . ?
C40 C41 1.375(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(12) . ?
C41 H41 0.9500 . ?
C42 C46 1.505(12) . ?
C43 C45 1.518(11) . ?
C43 C44 1.525(11) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.533(14) . ?
C46 C48 1.544(14) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.395(11) . ?
C49 C50 1.396(11) . ?
C50 C51 1.412(11) . ?
C50 C55 1.524(12) . ?
C51 C52 1.381(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.369(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.412(11) . ?
C53 H53 0.9500 . ?
C54 C58 1.489(12) . ?
C55 C57 1.526(13) . ?
C55 C56 1.537(14) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.524(13) . ?
C58 C59 1.529(13) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.388(11) . ?
C61 C62 1.410(12) . ?
C62 C63 1.387(12) . ?
C62 C67 1.526(12) . ?
C63 C64 1.389(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.359(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(13) . ?
C65 H65 0.9500 . ?
C66 C70 1.523(13) . ?
C67 C68 1.515(13) . ?
C67 C69 1.540(12) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.520(12) . ?
C70 C71 1.533(13) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C34 C36A 1.40(6) . ?
C34 C35A 1.58(3) . ?
C34 C35B 1.66(5) . ?
C34 C36B 1.67(3) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O18 Gd1 O21 92.85(19) . . ?
O18 Gd1 O5 88.64(19) . . ?
O21 Gd1 O5 151.07(18) . . ?
O18 Gd1 O3 150.27(18) . . ?
O21 Gd1 O3 105.47(19) . . ?
O5 Gd1 O3 86.33(19) . . ?
O18 Gd1 O25 80.63(17) . . ?
O21 Gd1 O25 79.75(17) . . ?
O5 Gd1 O25 71.99(17) . . ?
O3 Gd1 O25 125.03(17) . . ?
O18 Gd1 O33 86.6(2) . . ?
O21 Gd1 O33 65.7(2) . . ?
O5 Gd1 O33 143.2(2) . . ?
O3 Gd1 O33 80.2(2) . . ?
O25 Gd1 O33 142.4(2) . . ?
O18 Gd1 O32 74.4(2) . . ?
O21 Gd1 O32 135.24(19) . . ?
O5 Gd1 O32 72.79(19) . . ?
O3 Gd1 O32 76.1(2) . . ?
O25 Gd1 O32 136.84(19) . . ?
O33 Gd1 O32 70.8(2) . . ?
O18 Gd1 O2 149.77(17) . . ?
O21 Gd1 O2 79.58(18) . . ?
O5 Gd1 O2 84.69(18) . . ?
O3 Gd1 O2 58.66(17) . . ?
O25 Gd1 O2 69.26(17) . . ?
O33 Gd1 O2 115.7(2) . . ?
O32 Gd1 O2 130.6(2) . . ?
O18 Gd1 P1 173.45(14) . . ?
O21 Gd1 P1 92.99(14) . . ?
O5 Gd1 P1 84.81(13) . . ?
O3 Gd1 P1 29.03(13) . . ?
O25 Gd1 P1 97.52(13) . . ?
O33 Gd1 P1 98.5(2) . . ?
O32 Gd1 P1 103.34(16) . . ?
O2 Gd1 P1 29.63(12) . . ?
O18 Gd1 Gd2 114.71(13) . . ?
O21 Gd1 Gd2 70.27(13) . . ?
O5 Gd1 Gd2 82.88(13) . . ?
O3 Gd1 Gd2 93.71(13) . . ?
O25 Gd1 Gd2 35.33(12) . . ?
O33 Gd1 Gd2 131.75(18) . . ?
O32 Gd1 Gd2 154.04(15) . . ?
O2 Gd1 Gd2 35.21(12) . . ?
P1 Gd1 Gd2 64.73(4) . . ?
O18 Gd1 Gd3 74.74(13) . . ?
O21 Gd1 Gd3 115.42(13) . . ?
O5 Gd1 Gd3 37.69(12) . . ?
O3 Gd1 Gd3 115.84(13) . . ?
O25 Gd1 Gd3 36.06(12) . . ?
O33 Gd1 Gd3 161.3(2) . . ?
O32 Gd1 Gd3 102.50(15) . . ?
O2 Gd1 Gd3 82.17(12) . . ?
P1 Gd1 Gd3 100.04(4) . . ?
Gd2 Gd1 Gd3 60.093(11) . . ?
O13 Gd2 O22 93.88(19) . . ?
O13 Gd2 O2 154.49(18) . . ?
O22 Gd2 O2 85.48(19) . . ?
O13 Gd2 O25 81.12(17) . . ?
O22 Gd2 O25 82.77(17) . . ?
O2 Gd2 O25 73.50(18) . . ?
O13 Gd2 O10 105.27(19) . . ?
O22 Gd2 O10 145.44(19) . . ?
O2 Gd2 O10 88.79(18) . . ?
O25 Gd2 O10 127.90(18) . . ?
O13 Gd2 O34 86.7(2) . . ?
O22 Gd2 O34 78.60(19) . . ?
O2 Gd2 O34 118.0(2) . . ?
O25 Gd2 O34 156.93(19) . . ?
O10 Gd2 O34 74.20(19) . . ?
O13 Gd2 O9 88.00(18) . . ?
O22 Gd2 O9 151.23(17) . . ?
O2 Gd2 O9 80.81(18) . . ?
O25 Gd2 O9 69.14(16) . . ?
O10 Gd2 O9 59.70(17) . . ?
O34 Gd2 O9 130.17(18) . . ?
O13 Gd2 P3 98.67(14) . . ?
O22 Gd2 P3 167.44(14) . . ?
O2 Gd2 P3 82.99(14) . . ?
O25 Gd2 P3 98.64(13) . . ?
O10 Gd2 P3 29.60(13) . . ?
O34 Gd2 P3 102.51(15) . . ?
O9 Gd2 P3 30.13(12) . . ?
O13 Gd2 Gd1 116.22(12) . . ?
O22 Gd2 Gd1 74.91(13) . . ?
O2 Gd2 Gd1 39.12(13) . . ?
O25 Gd2 Gd1 35.75(12) . . ?
O10 Gd2 Gd1 118.99(13) . . ?
O34 Gd2 Gd1 145.73(15) . . ?
O9 Gd2 Gd1 78.53(11) . . ?
P3 Gd2 Gd1 98.90(4) . . ?
O13 Gd2 Gd3 72.53(13) . . ?
O22 Gd2 Gd3 118.17(13) . . ?
O2 Gd2 Gd3 85.29(13) . . ?
O25 Gd2 Gd3 36.30(12) . . ?
O10 Gd2 Gd3 95.19(13) . . ?
O34 Gd2 Gd3 153.49(15) . . ?
O9 Gd2 Gd3 35.82(11) . . ?
P3 Gd2 Gd3 65.84(4) . . ?
Gd1 Gd2 Gd3 60.631(12) . . ?
O14 Gd3 O17 91.47(19) . . ?
O14 Gd3 O9 89.22(18) . . ?
O17 Gd3 O9 145.27(17) . . ?
O14 Gd3 O35 84.50(19) . . ?
O17 Gd3 O35 73.47(18) . . ?
O9 Gd3 O35 141.05(18) . . ?
O14 Gd3 O6 151.37(18) . . ?
O17 Gd3 O6 111.18(18) . . ?
O9 Gd3 O6 81.93(18) . . ?
O35 Gd3 O6 85.48(19) . . ?
O14 Gd3 O25 78.06(17) . . ?
O17 Gd3 O25 76.15(17) . . ?
O9 Gd3 O25 70.05(17) . . ?
O35 Gd3 O25 144.36(18) . . ?
O6 Gd3 O25 123.17(17) . . ?
O14 Gd3 O36 77.6(2) . . ?
O17 Gd3 O36 142.94(18) . . ?
O9 Gd3 O36 70.77(18) . . ?
O35 Gd3 O36 70.33(19) . . ?
O6 Gd3 O36 73.79(19) . . ?
O25 Gd3 O36 133.62(18) . . ?
O14 Gd3 O5 145.88(17) . . ?
O17 Gd3 O5 82.15(17) . . ?
O9 Gd3 O5 78.07(17) . . ?
O35 Gd3 O5 124.70(19) . . ?
O6 Gd3 O5 58.32(16) . . ?
O25 Gd3 O5 67.86(17) . . ?
O36 Gd3 O5 125.62(18) . . ?
O14 Gd3 P2 164.43(14) . . ?
O17 Gd3 P2 100.24(13) . . ?
O9 Gd3 P2 75.30(13) . . ?
O35 Gd3 P2 108.56(15) . . ?
O6 Gd3 P2 29.21(12) . . ?
O25 Gd3 P2 94.71(12) . . ?
O36 Gd3 P2 98.45(14) . . ?
O5 Gd3 P2 29.44(12) . . ?
O14 Gd3 Gd2 71.03(13) . . ?
O17 Gd3 Gd2 110.51(13) . . ?
O9 Gd3 Gd2 38.01(12) . . ?
O35 Gd3 Gd2 155.15(15) . . ?
O6 Gd3 Gd2 113.99(13) . . ?
O25 Gd3 Gd2 35.06(11) . . ?
O36 Gd3 Gd2 99.30(14) . . ?
O5 Gd3 Gd2 79.90(12) . . ?
P2 Gd3 Gd2 95.07(4) . . ?
O14 Gd3 Gd1 112.50(13) . . ?
O17 Gd3 Gd1 69.03(13) . . ?
O9 Gd3 Gd1 78.69(12) . . ?
O35 Gd3 Gd1 138.79(13) . . ?
O6 Gd3 Gd1 92.47(12) . . ?
O25 Gd3 Gd1 35.25(11) . . ?
O36 Gd3 Gd1 147.82(13) . . ?
O5 Gd3 Gd1 34.24(12) . . ?
P2 Gd3 Gd1 63.33(4) . . ?
Gd2 Gd3 Gd1 59.276(16) . . ?
O15 Gd4 O23 89.33(19) . . ?
O15 Gd4 O19 83.58(18) . . ?
O23 Gd4 O19 88.49(19) . . ?
O15 Gd4 O39 152.05(19) . . ?
O23 Gd4 O39 98.0(2) . . ?
O19 Gd4 O39 69.79(19) . . ?
O15 Gd4 O37 69.55(19) . . ?
O23 Gd4 O37 95.5(2) . . ?
O19 Gd4 O37 152.74(19) . . ?
O39 Gd4 O37 135.7(2) . . ?
O15 Gd4 O27 82.6(2) . . ?
O23 Gd4 O27 171.06(19) . . ?
O19 Gd4 O27 86.7(2) . . ?
O39 Gd4 O27 87.4(2) . . ?
O37 Gd4 O27 85.5(2) . . ?
O15 Gd4 O38 135.35(18) . . ?
O23 Gd4 O38 71.82(18) . . ?
O19 Gd4 O38 133.86(19) . . ?
O39 Gd4 O38 72.22(19) . . ?
O37 Gd4 O38 72.40(19) . . ?
O27 Gd4 O38 116.79(18) . . ?
O15 Gd4 O26 118.52(19) . . ?
O23 Gd4 O26 138.88(18) . . ?
O19 Gd4 O26 122.04(19) . . ?
O39 Gd4 O26 71.9(2) . . ?
O37 Gd4 O26 70.3(2) . . ?
O27 Gd4 O26 49.67(18) . . ?
O38 Gd4 O26 67.13(18) . . ?
O15 Gd4 N1 100.20(19) . . ?
O23 Gd4 N1 163.3(2) . . ?
O19 Gd4 N1 106.1(2) . . ?
O39 Gd4 N1 80.0(2) . . ?
O37 Gd4 N1 75.5(2) . . ?
O27 Gd4 N1 24.89(19) . . ?
O38 Gd4 N1 91.93(19) . . ?
O26 Gd4 N1 24.84(18) . . ?
O11 Gd5 O7 84.42(19) . . ?
O11 Gd5 O1 89.1(2) . . ?
O7 Gd5 O1 84.8(2) . . ?
O11 Gd5 O41 90.2(2) . . ?
O7 Gd5 O41 79.4(2) . . ?
O1 Gd5 O41 164.2(2) . . ?
O11 Gd5 O42 161.0(2) . . ?
O7 Gd5 O42 77.2(2) . . ?
O1 Gd5 O42 84.5(2) . . ?
O41 Gd5 O42 91.1(3) . . ?
O11 Gd5 O29 72.8(2) . . ?
O7 Gd5 O29 146.1(3) . . ?
O1 Gd5 O29 118.7(3) . . ?
O41 Gd5 O29 76.0(3) . . ?
O42 Gd5 O29 125.9(2) . . ?
O11 Gd5 O40 105.7(3) . . ?
O7 Gd5 O40 144.3(3) . . ?
O1 Gd5 O40 61.7(3) . . ?
O41 Gd5 O40 133.4(3) . . ?
O42 Gd5 O40 86.9(4) . . ?
O29 Gd5 O40 68.0(4) . . ?
O11 Gd5 O30 121.8(2) . . ?
O7 Gd5 O30 136.6(2) . . ?
O1 Gd5 O30 125.4(2) . . ?
O41 Gd5 O30 67.7(2) . . ?
O42 Gd5 O30 76.0(2) . . ?
O29 Gd5 O30 50.3(2) . . ?
O40 Gd5 O30 66.7(3) . . ?
O1 P1 O3 115.3(3) . . ?
O1 P1 O2 114.6(3) . . ?
O3 P1 O2 105.3(3) . . ?
O1 P1 O4 108.4(3) . . ?
O3 P1 O4 106.2(3) . . ?
O2 P1 O4 106.3(3) . . ?
O1 P1 Gd1 133.9(2) . . ?
O3 P1 Gd1 49.5(2) . . ?
O2 P1 Gd1 55.8(2) . . ?
O4 P1 Gd1 117.6(2) . . ?
O7 P2 O5 114.1(3) . . ?
O7 P2 O6 116.0(3) . . ?
O5 P2 O6 105.5(3) . . ?
O7 P2 O8 106.6(3) . . ?
O5 P2 O8 105.5(3) . . ?
O6 P2 O8 108.6(3) . . ?
O7 P2 Gd3 126.7(2) . . ?
O5 P2 Gd3 54.8(2) . . ?
O6 P2 Gd3 51.48(19) . . ?
O8 P2 Gd3 126.7(2) . . ?
O11 P3 O10 113.2(3) . . ?
O11 P3 O9 115.2(3) . . ?
O10 P3 O9 107.3(3) . . ?
O11 P3 O12 107.6(3) . . ?
O10 P3 O12 110.5(3) . . ?
O9 P3 O12 102.5(3) . . ?
O11 P3 Gd2 131.2(2) . . ?
O10 P3 Gd2 51.5(2) . . ?
O9 P3 Gd2 55.8(2) . . ?
O12 P3 Gd2 121.3(2) . . ?
O14 P4 O15 113.4(3) . . ?
O14 P4 O13 112.1(3) . . ?
O15 P4 O13 112.5(3) . . ?
O14 P4 O16 105.1(3) . . ?
O15 P4 O16 108.0(3) . . ?
O13 P4 O16 105.1(3) . . ?
O17 P5 O19 113.8(3) . . ?
O17 P5 O18 112.2(3) . . ?
O19 P5 O18 112.9(3) . . ?
O17 P5 O20 104.7(3) . . ?
O19 P5 O20 106.9(3) . . ?
O18 P5 O20 105.6(3) . . ?
O23 P6 O22 113.9(3) . . ?
O23 P6 O21 113.4(3) . . ?
O22 P6 O21 112.5(3) . . ?
O23 P6 O24 106.9(3) . . ?
O22 P6 O24 104.4(3) . . ?
O21 P6 O24 104.6(3) . . ?
P1 O1 Gd5 147.3(3) . . ?
P1 O2 Gd2 158.9(3) . . ?
P1 O2 Gd1 94.6(2) . . ?
Gd2 O2 Gd1 105.7(2) . . ?
P1 O3 Gd1 101.5(3) . . ?
C1 O4 P1 129.2(5) . . ?
P2 O5 Gd1 153.6(3) . . ?
P2 O5 Gd3 95.7(2) . . ?
Gd1 O5 Gd3 108.07(19) . . ?
P2 O6 Gd3 99.3(2) . . ?
P2 O7 Gd5 160.6(3) . . ?
C13 O8 P2 123.2(5) . . ?
P3 O9 Gd3 158.8(3) . . ?
P3 O9 Gd2 94.0(2) . . ?
Gd3 O9 Gd2 106.16(18) . . ?
P3 O10 Gd2 98.9(3) . . ?
P3 O11 Gd5 148.7(3) . . ?
C25 O12 P3 121.8(5) . . ?
P4 O13 Gd2 131.2(3) . . ?
P4 O14 Gd3 134.0(3) . . ?
P4 O15 Gd4 168.9(3) . . ?
C37 O16 P4 125.3(5) . . ?
P5 O17 Gd3 135.9(3) . . ?
P5 O18 Gd1 130.4(3) . . ?
P5 O19 Gd4 165.5(3) . . ?
C49 O20 P5 125.2(5) . . ?
P6 O21 Gd1 134.8(3) . . ?
P6 O22 Gd2 130.8(3) . . ?
P6 O23 Gd4 159.9(3) . . ?
C61 O24 P6 122.4(5) . . ?
Gd2 O25 Gd1 108.92(19) . . ?
Gd2 O25 Gd3 108.64(19) . . ?
Gd1 O25 Gd3 108.69(19) . . ?
Gd2 O25 H25 101(6) . . ?
Gd1 O25 H25 113(6) . . ?
Gd3 O25 H25 116(6) . . ?
N1 O26 Gd4 92.7(5) . . ?
N1 O27 Gd4 101.2(5) . . ?
N2 O29 Gd5 99.7(6) . . ?
N2 O30 Gd5 94.7(5) . . ?
Gd1 O32 H32A 125.2 . . ?
Gd1 O32 H32B 125.4 . . ?
H32A O32 H32B 109.4 . . ?
C73 O33 Gd1 137.4(8) . . ?
C73 O33 H33 107(2) . . ?
Gd1 O33 H33 112.4(17) . . ?
C74 O34 Gd2 124.5(6) . . ?
C74 O34 H34 110.1(17) . . ?
Gd2 O34 H34 125.0(17) . . ?
C75 O35 Gd3 122.4(5) . . ?
C75 O35 H35 109.4(17) . . ?
Gd3 O35 H35 127.7(17) . . ?
C76 O36 Gd3 126.3(5) . . ?
C76 O36 H36 108.4(18) . . ?
Gd3 O36 H36 123.2(19) . . ?
Gd4 O37 H37A 111.1 . . ?
Gd4 O37 H37B 109.9 . . ?
H37A O37 H37B 107.9 . . ?
Gd4 O38 H38A 110.1 . . ?
Gd4 O38 H38B 109.4 . . ?
H38A O38 H38B 108.8 . . ?
C85 O39 Gd4 135.4(6) . . ?
C85 O39 H39 109.0(16) . . ?
Gd4 O39 H39 115.0(16) . . ?
C84 O40 Gd5 145.9(11) . . ?
Gd5 O41 H41A 110.3 . . ?
Gd5 O41 H41B 109.7 . . ?
H41A O41 H41B 108.8 . . ?
C78 O42 Gd5 127.4(9) . . ?
C78 O42 H42 110.2(19) . . ?
Gd5 O42 H42 121.8(17) . . ?
C79 O43 H43A 109.5 . . ?
C82 O44 H44 109.5 . . ?
C80 O45 H45 109.5 . . ?
C81 O46 H46A 109.5 . . ?
C83 O47 H47 109.5 . . ?
O28 N1 O26 121.9(8) . . ?
O28 N1 O27 122.0(7) . . ?
O26 N1 O27 116.1(7) . . ?
O28 N1 Gd4 175.1(6) . . ?
O26 N1 Gd4 62.4(4) . . ?
O27 N1 Gd4 53.9(4) . . ?
O31 N2 O29 123.6(10) . . ?
O31 N2 O30 121.5(10) . . ?
O29 N2 O30 114.8(9) . . ?
C2 C1 C6 124.2(8) . . ?
C2 C1 O4 118.0(8) . . ?
C6 C1 O4 117.6(8) . . ?
C1 C6 C5 117.2(9) . . ?
C1 C6 C10 121.3(8) . . ?
C5 C6 C10 121.3(9) . . ?
C4 C5 C6 120.3(10) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C4 C3 121.0(9) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C3 C2 121.2(10) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C1 C2 C3 116.1(9) . . ?
C1 C2 C7 121.7(8) . . ?
C3 C2 C7 122.1(9) . . ?
C12A C10 C6 115.7(11) . . ?
C11B C10 C6 113.0(19) . . ?
C12A C10 C11A 105.9(12) . . ?
C6 C10 C11A 107.4(9) . . ?
C11B C10 C12B 104.3(18) . . ?
C6 C10 C12B 105.4(18) . . ?
C12A C10 H10 109.2 . . ?
C6 C10 H10 109.2 . . ?
C11A C10 H10 109.2 . . ?
C10 C11A H11A 109.5 . . ?
C10 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9 C7 C8 109.1(9) . . ?
C9 C7 C2 111.7(8) . . ?
C8 C7 C2 113.2(9) . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C2 C7 H7 107.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C13 C14 125.5(8) . . ?
C18 C13 O8 117.4(7) . . ?
C14 C13 O8 117.1(7) . . ?
C13 C14 C15 114.6(9) . . ?
C13 C14 C19 123.3(8) . . ?
C15 C14 C19 122.0(8) . . ?
C16 C15 C14 123.0(9) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C17 118.4(9) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 121.7(10) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C13 C18 C17 116.7(8) . . ?
C13 C18 C22 122.0(8) . . ?
C17 C18 C22 120.9(8) . . ?
C14 C19 C20 114.9(9) . . ?
C14 C19 C21 108.1(8) . . ?
C20 C19 C21 110.4(9) . . ?
C14 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C22 C24 114.0(9) . . ?
C18 C22 C23 109.2(8) . . ?
C24 C22 C23 113.2(11) . . ?
C18 C22 H22 106.6 . . ?
C24 C22 H22 106.6 . . ?
C23 C22 H22 106.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 125.4(10) . . ?
C30 C25 O12 118.4(10) . . ?
C26 C25 O12 116.2(9) . . ?
C27 C26 C25 119.3(15) . . ?
C27 C26 C31 118.3(14) . . ?
C25 C26 C31 122.0(10) . . ?
C28 C27 C26 117.8(18) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C27 C28 C29 126.2(15) . . ?
C27 C28 H28 116.9 . . ?
C29 C28 H28 116.9 . . ?
C28 C29 C30 118.1(13) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C25 C30 C34 121.5(11) . . ?
C25 C30 C29 113.0(13) . . ?
C34 C30 C29 125.5(12) . . ?
C33 C31 C32 110.6(10) . . ?
C33 C31 C26 116.1(13) . . ?
C32 C31 C26 108.4(10) . . ?
C33 C31 H31 107.1 . . ?
C32 C31 H31 107.1 . . ?
C26 C31 H31 107.1 . . ?
C31 C32 H32C 109.5 . . ?
C31 C32 H32D 109.5 . . ?
H32C C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32C C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C37 O16 118.5(7) . . ?
C38 C37 C42 123.6(8) . . ?
O16 C37 C42 117.7(7) . . ?
C37 C38 C39 117.0(8) . . ?
C37 C38 C43 120.9(7) . . ?
C39 C38 C43 122.1(8) . . ?
C40 C39 C38 121.5(9) . . ?
C40 C39 H39A 119.3 . . ?
C38 C39 H39A 119.3 . . ?
C41 C40 C39 120.2(9) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 121.2(8) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C41 116.5(8) . . ?
C37 C42 C46 121.8(8) . . ?
C41 C42 C46 121.5(8) . . ?
C45 C43 C38 113.8(7) . . ?
C45 C43 C44 110.3(7) . . ?
C38 C43 C44 110.2(7) . . ?
C45 C43 H43 107.4 . . ?
C38 C43 H43 107.4 . . ?
C44 C43 H43 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C47 109.0(8) . . ?
C42 C46 C48 112.5(9) . . ?
C47 C46 C48 110.3(8) . . ?
C42 C46 H46 108.3 . . ?
C47 C46 H46 108.3 . . ?
C48 C46 H46 108.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O20 C49 C54 117.0(7) . . ?
O20 C49 C50 119.1(7) . . ?
C54 C49 C50 123.9(7) . . ?
C49 C50 C51 116.4(8) . . ?
C49 C50 C55 122.1(7) . . ?
C51 C50 C55 121.2(7) . . ?
C52 C51 C50 121.5(8) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C53 C52 C51 120.0(8) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 121.8(8) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C49 C54 C53 116.4(8) . . ?
C49 C54 C58 121.9(7) . . ?
C53 C54 C58 121.4(8) . . ?
C50 C55 C57 114.3(8) . . ?
C50 C55 C56 109.3(8) . . ?
C57 C55 C56 109.3(8) . . ?
C50 C55 H55 107.9 . . ?
C57 C55 H55 107.9 . . ?
C56 C55 H55 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 115.4(8) . . ?
C54 C58 C59 108.9(8) . . ?
C60 C58 C59 109.2(8) . . ?
C54 C58 H58 107.7 . . ?
C60 C58 H58 107.7 . . ?
C59 C58 H58 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 O24 118.4(7) . . ?
C66 C61 C62 123.6(8) . . ?
O24 C61 C62 117.9(7) . . ?
C63 C62 C61 116.5(8) . . ?
C63 C62 C67 125.3(8) . . ?
C61 C62 C67 118.2(7) . . ?
C62 C63 C64 120.9(9) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C65 C64 C63 120.6(8) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 121.7(9) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C61 C66 C65 116.7(9) . . ?
C61 C66 C70 122.1(8) . . ?
C65 C66 C70 121.2(8) . . ?
C68 C67 C62 111.3(7) . . ?
C68 C67 C69 110.9(8) . . ?
C62 C67 C69 112.2(8) . . ?
C68 C67 H67 107.4 . . ?
C62 C67 H67 107.4 . . ?
C69 C67 H67 107.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 C66 112.2(8) . . ?
C72 C70 C71 111.2(8) . . ?
C66 C70 C71 111.2(8) . . ?
C72 C70 H70 107.3 . . ?
C66 C70 H70 107.3 . . ?
C71 C70 H70 107.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O33 C73 H73A 109.5 . . ?
O33 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O33 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O34 C74 H74A 109.5 . . ?
O34 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O34 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O35 C75 H75A 109.5 . . ?
O35 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O35 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O36 C76 H76A 109.5 . . ?
O36 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O36 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O42 C78 H78A 109.5 . . ?
O42 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O42 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O43 C79 H79A 109.5 . . ?
O43 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O43 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O45 C80 H80A 109.5 . . ?
O45 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O45 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O46 C81 H81A 109.5 . . ?
O46 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O46 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O44 C82 H82A 109.5 . . ?
O44 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O44 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O47 C83 H83A 109.5 . . ?
O47 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O47 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O40 C84 H84A 109.5 . . ?
O40 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O40 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O39 C85 H85A 109.5 . . ?
O39 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O39 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C36A C34 C30 124(3) . . ?
C36A C34 C35A 88(4) . . ?
C30 C34 C35A 105.4(16) . . ?
C30 C34 C35B 146(3) . . ?
C30 C34 C36B 103.5(15) . . ?
C35B C34 C36B 91(4) . . ?
C34 C35A H35A 109.5 . . ?
C34 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34 C36A H36A 109.5 . . ?
C34 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34 C36B H36D 109.5 . . ?
C34 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Gd5 61.2(7) . . . . ?
O2 P1 O1 Gd5 -61.3(7) . . . . ?
O4 P1 O1 Gd5 -179.9(6) . . . . ?
Gd1 P1 O1 Gd5 4.1(8) . . . . ?
O1 P1 O2 Gd2 -36.2(11) . . . . ?
O3 P1 O2 Gd2 -163.9(9) . . . . ?
O4 P1 O2 Gd2 83.6(10) . . . . ?
Gd1 P1 O2 Gd2 -163.8(11) . . . . ?
O1 P1 O2 Gd1 127.6(3) . . . . ?
O3 P1 O2 Gd1 -0.1(3) . . . . ?
O4 P1 O2 Gd1 -112.6(3) . . . . ?
O1 P1 O3 Gd1 -127.3(3) . . . . ?
O2 P1 O3 Gd1 0.1(3) . . . . ?
O4 P1 O3 Gd1 112.7(3) . . . . ?
O1 P1 O4 C1 1.7(8) . . . . ?
O3 P1 O4 C1 126.1(7) . . . . ?
O2 P1 O4 C1 -122.1(7) . . . . ?
Gd1 P1 O4 C1 178.4(6) . . . . ?
O7 P2 O5 Gd1 -35.8(8) . . . . ?
O6 P2 O5 Gd1 -164.2(7) . . . . ?
O8 P2 O5 Gd1 80.9(7) . . . . ?
Gd3 P2 O5 Gd1 -154.8(8) . . . . ?
O7 P2 O5 Gd3 119.0(3) . . . . ?
O6 P2 O5 Gd3 -9.4(3) . . . . ?
O8 P2 O5 Gd3 -124.3(3) . . . . ?
O7 P2 O6 Gd3 -117.5(3) . . . . ?
O5 P2 O6 Gd3 9.8(3) . . . . ?
O8 P2 O6 Gd3 122.6(3) . . . . ?
O5 P2 O7 Gd5 -68.0(11) . . . . ?
O6 P2 O7 Gd5 54.9(12) . . . . ?
O8 P2 O7 Gd5 175.9(10) . . . . ?
Gd3 P2 O7 Gd5 -5.0(13) . . . . ?
O7 P2 O8 C13 -110.3(6) . . . . ?
O5 P2 O8 C13 128.0(6) . . . . ?
O6 P2 O8 C13 15.3(7) . . . . ?
Gd3 P2 O8 C13 70.6(6) . . . . ?
O11 P3 O9 Gd3 -73.7(9) . . . . ?
O10 P3 O9 Gd3 159.3(8) . . . . ?
O12 P3 O9 Gd3 42.8(9) . . . . ?
Gd2 P3 O9 Gd3 162.3(10) . . . . ?
O11 P3 O9 Gd2 124.0(3) . . . . ?
O10 P3 O9 Gd2 -3.1(3) . . . . ?
O12 P3 O9 Gd2 -119.5(3) . . . . ?
O11 P3 O10 Gd2 -125.0(3) . . . . ?
O9 P3 O10 Gd2 3.2(3) . . . . ?
O12 P3 O10 Gd2 114.2(3) . . . . ?
O10 P3 O11 Gd5 77.2(7) . . . . ?
O9 P3 O11 Gd5 -46.8(8) . . . . ?
O12 P3 O11 Gd5 -160.3(6) . . . . ?
Gd2 P3 O11 Gd5 18.9(9) . . . . ?
O11 P3 O12 C25 -75.6(7) . . . . ?
O10 P3 O12 C25 48.5(8) . . . . ?
O9 P3 O12 C25 162.6(7) . . . . ?
Gd2 P3 O12 C25 105.1(7) . . . . ?
O14 P4 O13 Gd2 -54.7(5) . . . . ?
O15 P4 O13 Gd2 74.6(5) . . . . ?
O16 P4 O13 Gd2 -168.2(4) . . . . ?
O15 P4 O14 Gd3 -78.1(5) . . . . ?
O13 P4 O14 Gd3 50.7(5) . . . . ?
O16 P4 O14 Gd3 164.2(4) . . . . ?
O14 P4 O15 Gd4 69.4(18) . . . . ?
O13 P4 O15 Gd4 -59.1(18) . . . . ?
O16 P4 O15 Gd4 -174.6(17) . . . . ?
O14 P4 O16 C37 127.4(6) . . . . ?
O15 P4 O16 C37 6.1(7) . . . . ?
O13 P4 O16 C37 -114.2(6) . . . . ?
O19 P5 O17 Gd3 76.0(5) . . . . ?
O18 P5 O17 Gd3 -53.6(5) . . . . ?
O20 P5 O17 Gd3 -167.6(4) . . . . ?
O17 P5 O18 Gd1 48.3(5) . . . . ?
O19 P5 O18 Gd1 -81.8(5) . . . . ?
O20 P5 O18 Gd1 161.8(4) . . . . ?
O17 P5 O19 Gd4 -72.3(14) . . . . ?
O18 P5 O19 Gd4 57.0(15) . . . . ?
O20 P5 O19 Gd4 172.6(13) . . . . ?
O17 P5 O20 C49 -140.2(6) . . . . ?
O19 P5 O20 C49 -19.1(7) . . . . ?
O18 P5 O20 C49 101.3(6) . . . . ?
O23 P6 O21 Gd1 78.7(5) . . . . ?
O22 P6 O21 Gd1 -52.4(5) . . . . ?
O24 P6 O21 Gd1 -165.2(4) . . . . ?
O23 P6 O22 Gd2 -84.7(5) . . . . ?
O21 P6 O22 Gd2 46.1(5) . . . . ?
O24 P6 O22 Gd2 159.0(4) . . . . ?
O22 P6 O23 Gd4 56.1(11) . . . . ?
O21 P6 O23 Gd4 -74.3(10) . . . . ?
O24 P6 O23 Gd4 170.9(9) . . . . ?
O23 P6 O24 C61 7.7(6) . . . . ?
O22 P6 O24 C61 128.7(6) . . . . ?
O21 P6 O24 C61 -112.9(6) . . . . ?
Gd4 O26 N1 O28 -177.3(8) . . . . ?
Gd4 O26 N1 O27 5.2(8) . . . . ?
Gd4 O27 N1 O28 176.8(8) . . . . ?
Gd4 O27 N1 O26 -5.7(8) . . . . ?
Gd5 O29 N2 O31 175.4(11) . . . . ?
Gd5 O29 N2 O30 -7.3(11) . . . . ?
Gd5 O30 N2 O31 -175.6(10) . . . . ?
Gd5 O30 N2 O29 7.0(11) . . . . ?
P1 O4 C1 C2 103.6(9) . . . . ?
P1 O4 C1 C6 -79.9(9) . . . . ?
C2 C1 C6 C5 0.9(14) . . . . ?
O4 C1 C6 C5 -175.3(8) . . . . ?
C2 C1 C6 C10 175.7(9) . . . . ?
O4 C1 C6 C10 -0.6(13) . . . . ?
C1 C6 C5 C4 -1.0(15) . . . . ?
C10 C6 C5 C4 -175.7(10) . . . . ?
C6 C5 C4 C3 1.4(17) . . . . ?
C5 C4 C3 C2 -1.6(17) . . . . ?
C6 C1 C2 C3 -1.1(14) . . . . ?
O4 C1 C2 C3 175.1(8) . . . . ?
C6 C1 C2 C7 -177.5(8) . . . . ?
O4 C1 C2 C7 -1.3(13) . . . . ?
C4 C3 C2 C1 1.4(14) . . . . ?
C4 C3 C2 C7 177.8(9) . . . . ?
C1 C6 C10 C12A 175.1(11) . . . . ?
C5 C6 C10 C12A -10.4(16) . . . . ?
C1 C6 C10 C11B -117.1(19) . . . . ?
C5 C6 C10 C11B 57(2) . . . . ?
C1 C6 C10 C11A -66.9(12) . . . . ?
C5 C6 C10 C11A 107.6(11) . . . . ?
C1 C6 C10 C12B 129.6(16) . . . . ?
C5 C6 C10 C12B -55.9(18) . . . . ?
C1 C2 C7 C9 66.5(12) . . . . ?
C3 C2 C7 C9 -109.8(10) . . . . ?
C1 C2 C7 C8 -169.8(9) . . . . ?
C3 C2 C7 C8 13.9(14) . . . . ?
P2 O8 C13 C18 -93.6(8) . . . . ?
P2 O8 C13 C14 88.9(8) . . . . ?
C18 C13 C14 C15 4.2(12) . . . . ?
O8 C13 C14 C15 -178.5(7) . . . . ?
C18 C13 C14 C19 -172.3(8) . . . . ?
O8 C13 C14 C19 5.0(11) . . . . ?
C13 C14 C15 C16 -0.9(13) . . . . ?
C19 C14 C15 C16 175.5(9) . . . . ?
C14 C15 C16 C17 -2.4(14) . . . . ?
C15 C16 C17 C18 3.0(13) . . . . ?
C14 C13 C18 C17 -3.7(12) . . . . ?
O8 C13 C18 C17 179.1(7) . . . . ?
C14 C13 C18 C22 168.9(8) . . . . ?
O8 C13 C18 C22 -8.4(11) . . . . ?
C16 C17 C18 C13 -0.2(12) . . . . ?
C16 C17 C18 C22 -172.8(8) . . . . ?
C13 C14 C19 C20 -161.1(8) . . . . ?
C15 C14 C19 C20 22.8(12) . . . . ?
C13 C14 C19 C21 75.1(11) . . . . ?
C15 C14 C19 C21 -101.1(10) . . . . ?
C13 C18 C22 C24 153.9(10) . . . . ?
C17 C18 C22 C24 -33.9(13) . . . . ?
C13 C18 C22 C23 -78.4(11) . . . . ?
C17 C18 C22 C23 93.9(11) . . . . ?
P3 O12 C25 C30 93.1(11) . . . . ?
P3 O12 C25 C26 -89.1(10) . . . . ?
C30 C25 C26 C27 -5(2) . . . . ?
O12 C25 C26 C27 177.8(13) . . . . ?
C30 C25 C26 C31 168.6(12) . . . . ?
O12 C25 C26 C31 -8.9(16) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C31 C26 C27 C28 -172.8(17) . . . . ?
C26 C27 C28 C29 2(4) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C26 C25 C30 C34 -171.9(12) . . . . ?
O12 C25 C30 C34 5.6(17) . . . . ?
C26 C25 C30 C29 5.3(18) . . . . ?
O12 C25 C30 C29 -177.2(10) . . . . ?
C28 C29 C30 C25 -2(2) . . . . ?
C28 C29 C30 C34 174.7(17) . . . . ?
C27 C26 C31 C33 -33.9(19) . . . . ?
C25 C26 C31 C33 152.7(12) . . . . ?
C27 C26 C31 C32 91.2(17) . . . . ?
C25 C26 C31 C32 -82.1(13) . . . . ?
P4 O16 C37 C38 -86.8(8) . . . . ?
P4 O16 C37 C42 99.0(8) . . . . ?
O16 C37 C38 C39 -175.4(7) . . . . ?
C42 C37 C38 C39 -1.5(12) . . . . ?
O16 C37 C38 C43 1.5(11) . . . . ?
C42 C37 C38 C43 175.4(7) . . . . ?
C37 C38 C39 C40 -0.1(13) . . . . ?
C43 C38 C39 C40 -176.9(9) . . . . ?
C38 C39 C40 C41 1.2(16) . . . . ?
C39 C40 C41 C42 -0.7(16) . . . . ?
C38 C37 C42 C41 1.9(13) . . . . ?
O16 C37 C42 C41 175.8(7) . . . . ?
C38 C37 C42 C46 -173.6(8) . . . . ?
O16 C37 C42 C46 0.3(12) . . . . ?
C40 C41 C42 C37 -0.7(14) . . . . ?
C40 C41 C42 C46 174.8(10) . . . . ?
C37 C38 C43 C45 168.6(7) . . . . ?
C39 C38 C43 C45 -14.7(11) . . . . ?
C37 C38 C43 C44 -66.9(10) . . . . ?
C39 C38 C43 C44 109.8(9) . . . . ?
C37 C42 C46 C47 99.3(10) . . . . ?
C41 C42 C46 C47 -76.0(11) . . . . ?
C37 C42 C46 C48 -138.0(9) . . . . ?
C41 C42 C46 C48 46.8(12) . . . . ?
P5 O20 C49 C54 95.3(7) . . . . ?
P5 O20 C49 C50 -87.1(8) . . . . ?
O20 C49 C50 C51 -178.5(7) . . . . ?
C54 C49 C50 C51 -1.0(12) . . . . ?
O20 C49 C50 C55 -4.7(11) . . . . ?
C54 C49 C50 C55 172.7(8) . . . . ?
C49 C50 C51 C52 -0.2(12) . . . . ?
C55 C50 C51 C52 -174.1(8) . . . . ?
C50 C51 C52 C53 1.4(14) . . . . ?
C51 C52 C53 C54 -1.4(14) . . . . ?
O20 C49 C54 C53 178.6(7) . . . . ?
C50 C49 C54 C53 1.1(12) . . . . ?
O20 C49 C54 C58 4.7(11) . . . . ?
C50 C49 C54 C58 -172.8(8) . . . . ?
C52 C53 C54 C49 0.2(12) . . . . ?
C52 C53 C54 C58 174.1(8) . . . . ?
C49 C50 C55 C57 165.4(8) . . . . ?
C51 C50 C55 C57 -21.1(12) . . . . ?
C49 C50 C55 C56 -71.8(10) . . . . ?
C51 C50 C55 C56 101.7(10) . . . . ?
C49 C54 C58 C60 -158.5(8) . . . . ?
C53 C54 C58 C60 27.9(12) . . . . ?
C49 C54 C58 C59 78.4(10) . . . . ?
C53 C54 C58 C59 -95.2(10) . . . . ?
P6 O24 C61 C66 89.1(8) . . . . ?
P6 O24 C61 C62 -94.9(7) . . . . ?
C66 C61 C62 C63 0.0(12) . . . . ?
O24 C61 C62 C63 -175.9(7) . . . . ?
C66 C61 C62 C67 178.4(8) . . . . ?
O24 C61 C62 C67 2.6(11) . . . . ?
C61 C62 C63 C64 -1.3(12) . . . . ?
C67 C62 C63 C64 -179.7(8) . . . . ?
C62 C63 C64 C65 1.4(13) . . . . ?
C63 C64 C65 C66 0.0(14) . . . . ?
O24 C61 C66 C65 177.2(7) . . . . ?
C62 C61 C66 C65 1.3(12) . . . . ?
O24 C61 C66 C70 -4.1(12) . . . . ?
C62 C61 C66 C70 -179.9(8) . . . . ?
C64 C65 C66 C61 -1.3(13) . . . . ?
C64 C65 C66 C70 179.9(8) . . . . ?
C63 C62 C67 C68 105.2(9) . . . . ?
C61 C62 C67 C68 -73.1(9) . . . . ?
C63 C62 C67 C69 -19.7(12) . . . . ?
C61 C62 C67 C69 162.0(8) . . . . ?
C61 C66 C70 C72 127.8(9) . . . . ?
C65 C66 C70 C72 -53.5(12) . . . . ?
C61 C66 C70 C71 -106.9(9) . . . . ?
C65 C66 C70 C71 71.8(11) . . . . ?
C25 C30 C34 C36A 110(4) . . . . ?
C29 C30 C34 C36A -67(5) . . . . ?
C25 C30 C34 C35A -151.2(15) . . . . ?
C29 C30 C34 C35A 32(2) . . . . ?
C25 C30 C34 C35B -171(6) . . . . ?
C29 C30 C34 C35B 12(6) . . . . ?
C25 C30 C34 C36B 76.2(17) . . . . ?
C29 C30 C34 C36B -100.7(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O32 H32A O45 0.88 2.51 3.164(13) 131.1 1_545
O37 H37B O31 0.89 2.11 2.769(11) 129.2 1_565
O38 H38B O30 0.88 2.00 2.804(9) 151.9 1_565
O38 H38B O31 0.88 2.54 3.284(11) 143.6 1_565
O38 H38B N2 0.88 2.60 3.458(11) 166.4 1_565
O41 H41A O26 0.88 2.28 3.053(9) 147.1 1_545
O41 H41A O30 0.88 2.34 2.790(10) 111.9 .
O41 H41A N2 0.88 2.58 3.075(12) 116.5 .
O41 H41B O47 0.88 1.97 2.615(9) 128.8 .
O43 H43A O44 0.84 1.91 2.69(2) 154.2 .
O45 H45 O3 0.84 1.84 2.661(9) 163.8 1_565
O46 H46A O24 0.84 2.29 2.963(9) 137.4 .
C74 H74A O22 0.98 2.59 3.174(11) 118.3 .
C76 H76A O35 0.98 2.61 3.125(11) 112.7 .
C84 H84C N2 0.98 2.46 3.18(2) 130.3 .
O34 H34 O43 0.875(9) 1.81(3) 2.673(9) 168(10) .
O35 H35 O46 0.874(10) 1.864(17) 2.723(9) 167(4) 1_655
O36 H36 O12 0.875(10) 2.29(10) 2.912(8) 128(10) .
O42 H42 O45 0.875(10) 1.91(8) 2.702(12) 149(15) 1_545
O25 H25 O15 0.85(9) 2.52(9) 3.222(7) 140(7) .
O44 H44 O10 0.84 1.94 2.754(13) 162.9 .
O47 H47 O6 0.84 1.95 2.720(8) 151.4 .
C84 H84C O29 0.98 2.66 3.17(2) 112.5 .
O37 H37B O26 0.89 2.50 2.938(9) 110.5 .
C78 H78A O30 0.98 2.29 3.07(2) 135.6 .

_refine_diff_density_max         2.482
_refine_diff_density_min         -2.135
_refine_diff_density_rms         0.176

_shelxl_version_number           2012-9


# start Validation Reply Form
_vrf_PLAT222_SKG423              
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: The structure contains isopropyl groups in the phosphate ligand 
and there are many coordinated and lattice solvent molecules and the U^ij^ 
components of methyl carbon atoms and oxygen atoms have large values. 
This results in large U(eq) values for hydrogen atoms.
;
_vrf_PLAT220_SKG423              
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        6.8 Ratio 
RESPONSE: The structure contains isopropyl groups in the phosphate ligand 
and there are many coordinated and lattice methanol molecules with high 
U^ij^ components for the methyl carbon atoms. Similarly high thermal displacement 
factors of oxygen atoms of the coordinated water, methanol molecules and
nitrate anions lead to high Ueq(max)/Ueq(min) ratio.
;
_vrf_PLAT420_SKG423              
;
PROBLEM: D-H Without Acceptor        O32    -   H32B   ..     Please Check 
RESPONSE: H-atoms couldn't be located in the fourier map and were refine on
calcuated positions.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AJZ611
_database_code_depnum_ccdc_archive 'CCDC 1030610'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H148 Co Gd4 O34 P6 S6'
_chemical_formula_weight         2792.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.558(4)
_cell_length_b                   51.036(13)
_cell_length_c                   16.038(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.128(4)
_cell_angle_gamma                90
_cell_volume                     11878(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20568
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      31.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             5612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.595
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.625
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            81078
_diffrn_reflns_av_unetI/netI     0.1334
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             20996
_reflns_number_gt                17814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0001P)²+458.3488P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20996
_refine_ls_number_parameters     1244
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1448
_refine_ls_wR_factor_ref         0.2713
_refine_ls_wR_factor_gt          0.2593
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3400(12) 0.5788(4) 0.6221(13) 0.029(4) Uani 1 1 d . . . . .
C2 C 0.2951(12) 0.5881(4) 0.5336(14) 0.038(5) Uani 1 1 d . . . . .
C3 C 0.2108(14) 0.5762(5) 0.4827(16) 0.055(7) Uani 1 1 d . . . . .
H3 H 0.1785 0.5821 0.4249 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1758(15) 0.5562(5) 0.518(2) 0.058(7) Uani 1 1 d . . . . .
H4 H 0.1213 0.5481 0.4823 0.069 Uiso 1 1 calc R U . . .
C5 C 0.2204(14) 0.5478(4) 0.6053(16) 0.043(5) Uani 1 1 d . U . . .
H5 H 0.1942 0.5347 0.6288 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3020(14) 0.5586(4) 0.6564(18) 0.048(6) Uani 1 1 d . . . . .
C7 C 0.3525(16) 0.5504(5) 0.7524(16) 0.049(6) Uani 1 1 d . . . . .
H7 H 0.4144 0.5580 0.7730 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3611(18) 0.5209(5) 0.7603(18) 0.067(8) Uani 1 1 d . . . . .
H8A H 0.3941 0.5162 0.8215 0.101 Uiso 1 1 calc R U . . .
H8B H 0.3938 0.5146 0.7238 0.101 Uiso 1 1 calc R U . . .
H8C H 0.3008 0.5132 0.7406 0.101 Uiso 1 1 calc R U . . .
C9 C 0.3010(19) 0.5609(6) 0.812(2) 0.079(9) Uani 1 1 d . . . . .
H9A H 0.2966 0.5796 0.8069 0.119 Uiso 1 1 calc R U . . .
H9B H 0.3341 0.5561 0.8728 0.119 Uiso 1 1 calc R U . . .
H9C H 0.2402 0.5535 0.7923 0.119 Uiso 1 1 calc R U . . .
C10 C 0.3347(16) 0.6096(4) 0.4959(17) 0.049(6) Uani 1 1 d . . . . .
H10 H 0.3869 0.6173 0.5442 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3683(16) 0.5997(6) 0.4238(17) 0.072(9) Uani 1 1 d . . . . .
H11A H 0.3949 0.6140 0.4024 0.107 Uiso 1 1 calc R U . . .
H11B H 0.3173 0.5926 0.3753 0.107 Uiso 1 1 calc R U . . .
H11C H 0.4138 0.5863 0.4481 0.107 Uiso 1 1 calc R U . . .
C12 C 0.264(2) 0.6312(5) 0.453(2) 0.081(9) Uani 1 1 d . . . . .
H12A H 0.2921 0.6448 0.4308 0.121 Uiso 1 1 calc R U . . .
H12B H 0.2416 0.6383 0.4970 0.121 Uiso 1 1 calc R U . . .
H12C H 0.2130 0.6239 0.4047 0.121 Uiso 1 1 calc R U . . .
C13 C 0.7011(13) 0.5870(4) 0.3540(14) 0.034(5) Uani 1 1 d . . . . .
C14 C 0.7871(14) 0.5761(4) 0.3632(14) 0.039(5) Uani 1 1 d . U . . .
C15 C 0.7836(15) 0.5566(4) 0.2991(15) 0.044(6) Uani 1 1 d . . . . .
H15 H 0.8382 0.5486 0.3015 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7013(16) 0.5491(4) 0.2327(15) 0.047(6) Uani 1 1 d . U . . .
H16 H 0.6999 0.5353 0.1942 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6214(15) 0.5625(4) 0.2253(13) 0.041(5) Uani 1 1 d . . . . .
H17 H 0.5678 0.5587 0.1772 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6181(14) 0.5811(4) 0.2856(13) 0.034(5) Uani 1 1 d . . . . .
C19 C 0.5231(18) 0.6209(5) 0.2160(19) 0.072(8) Uani 1 1 d . . . . .
H19A H 0.4682 0.6302 0.2120 0.108 Uiso 1 1 calc R U . . .
H19B H 0.5195 0.6158 0.1572 0.108 Uiso 1 1 calc R U . . .
H19C H 0.5758 0.6320 0.2424 0.108 Uiso 1 1 calc R U . . .
C20 C 0.5325(13) 0.5966(4) 0.2736(12) 0.034(5) Uani 1 1 d . . . . .
H20 H 0.5390 0.6030 0.3332 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4452(17) 0.5788(6) 0.2426(19) 0.072(8) Uani 1 1 d . . . . .
H21A H 0.3919 0.5891 0.2369 0.108 Uiso 1 1 calc R U . . .
H21B H 0.4521 0.5652 0.2860 0.108 Uiso 1 1 calc R U . . .
H21C H 0.4380 0.5710 0.1859 0.108 Uiso 1 1 calc R U . . .
C22 C 0.8773(14) 0.5837(5) 0.4325(17) 0.057(7) Uani 1 1 d . . . . .
H22 H 0.8659 0.5985 0.4663 0.068 Uiso 1 1 calc R U . . .
C23 C 0.9186(14) 0.5615(5) 0.4984(14) 0.053(7) Uani 1 1 d . . . . .
H23A H 0.9757 0.5671 0.5425 0.079 Uiso 1 1 calc R U . . .
H23B H 0.9294 0.5466 0.4668 0.079 Uiso 1 1 calc R U . . .
H23C H 0.8765 0.5566 0.5272 0.079 Uiso 1 1 calc R U . . .
C24 C 0.9450(18) 0.5930(6) 0.3894(19) 0.079(9) Uani 1 1 d . . . . .
H24A H 1.0023 0.5977 0.4352 0.119 Uiso 1 1 calc R U . . .
H24B H 0.9199 0.6079 0.3523 0.119 Uiso 1 1 calc R U . . .
H24C H 0.9552 0.5791 0.3536 0.119 Uiso 1 1 calc R U . . .
C25 C 0.8465(13) 0.5073(4) 0.7871(13) 0.030(4) Uani 1 1 d . U . . .
C26 C 0.7762(15) 0.4932(4) 0.8019(14) 0.042(5) Uani 1 1 d . . . . .
C27 C 0.7722(16) 0.4664(4) 0.7849(15) 0.047(6) Uani 1 1 d . . . . .
H27 H 0.7251 0.4566 0.7924 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8351(18) 0.4540(5) 0.7578(16) 0.060(7) Uani 1 1 d . . . . .
H28 H 0.8315 0.4360 0.7489 0.072 Uiso 1 1 calc R U . . .
C29 C 0.9054(15) 0.4684(5) 0.7433(16) 0.053(7) Uani 1 1 d . . . . .
H29 H 0.9479 0.4600 0.7238 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9109(16) 0.4956(4) 0.7585(15) 0.049(6) Uani 1 1 d . . . . .
C31 C 0.9863(14) 0.5110(5) 0.7439(16) 0.052(6) Uani 1 1 d . . . . .
H31 H 0.9700 0.5296 0.7430 0.062 Uiso 1 1 calc R U . . .
C32 C 0.998(2) 0.5052(7) 0.656(2) 0.106(13) Uani 1 1 d . . . . .
H32A H 1.0456 0.5162 0.6505 0.159 Uiso 1 1 calc R U . . .
H32B H 0.9414 0.5084 0.6079 0.159 Uiso 1 1 calc R U . . .
H32C H 1.0155 0.4871 0.6554 0.159 Uiso 1 1 calc R U . . .
C33 C 1.076(2) 0.5072(9) 0.820(3) 0.16(2) Uani 1 1 d . . . . .
H33A H 1.1225 0.5177 0.8106 0.235 Uiso 1 1 calc R U . . .
H33B H 1.0929 0.4891 0.8240 0.235 Uiso 1 1 calc R U . . .
H33C H 1.0685 0.5125 0.8748 0.235 Uiso 1 1 calc R U . . .
C34 C 0.7045(16) 0.5055(4) 0.8316(15) 0.049(6) Uani 1 1 d . . . . .
H34 H 0.7195 0.5242 0.8403 0.059 Uiso 1 1 calc R U . . .
C35 C 0.6082(15) 0.5036(5) 0.762(2) 0.072(9) Uani 1 1 d . . . . .
H35A H 0.5655 0.5120 0.7842 0.109 Uiso 1 1 calc R U . . .
H35B H 0.5916 0.4855 0.7497 0.109 Uiso 1 1 calc R U . . .
H35C H 0.6066 0.5122 0.7081 0.109 Uiso 1 1 calc R U . . .
C36 C 0.711(2) 0.4947(5) 0.9208(18) 0.072(8) Uani 1 1 d . . . . .
H36A H 0.6656 0.5029 0.9394 0.108 Uiso 1 1 calc R U . . .
H36B H 0.7715 0.4983 0.9639 0.108 Uiso 1 1 calc R U . . .
H36C H 0.7010 0.4762 0.9161 0.108 Uiso 1 1 calc R U . . .
C37 C 0.8519(14) 0.7131(4) 0.5438(16) 0.042(5) Uani 1 1 d . . . . .
C38 C 0.8000(15) 0.7073(5) 0.4576(16) 0.048(6) Uani 1 1 d . . . . .
C39 C 0.777(2) 0.7282(6) 0.394(2) 0.078(10) Uani 1 1 d . . . . .
H39 H 0.7418 0.7249 0.3346 0.094 Uiso 1 1 calc R U . . .
C40 C 0.809(2) 0.7535(6) 0.422(2) 0.084(10) Uani 1 1 d . . . . .
H40 H 0.7927 0.7671 0.3805 0.101 Uiso 1 1 calc R U . . .
C41 C 0.864(2) 0.7586(7) 0.509(2) 0.086(10) Uani 1 1 d . U . . .
H41 H 0.8855 0.7755 0.5251 0.103 Uiso 1 1 calc R U . . .
C42 C 0.889(2) 0.7382(5) 0.5741(18) 0.067(8) Uani 1 1 d . . . . .
C43 C 0.957(2) 0.7436(6) 0.670(2) 0.077(9) Uani 1 1 d . . . . .
H43 H 0.9363 0.7320 0.7081 0.093 Uiso 1 1 calc R U . . .
C44 C 1.052(2) 0.7343(8) 0.682(2) 0.121(16) Uani 1 1 d . . . . .
H44A H 1.0498 0.7165 0.6628 0.181 Uiso 1 1 calc R U . . .
H44B H 1.0909 0.7355 0.7442 0.181 Uiso 1 1 calc R U . . .
H44C H 1.0773 0.7451 0.6474 0.181 Uiso 1 1 calc R U . . .
C45 C 0.947(4) 0.7712(6) 0.703(3) 0.17(2) Uani 1 1 d . . . . .
H45A H 0.8842 0.7745 0.6943 0.255 Uiso 1 1 calc R U . . .
H45B H 0.9680 0.7837 0.6694 0.255 Uiso 1 1 calc R U . . .
H45C H 0.9845 0.7726 0.7651 0.255 Uiso 1 1 calc R U . . .
C46 C 0.7711(17) 0.6796(4) 0.4210(14) 0.050(6) Uani 1 1 d . . . . .
H46 H 0.7870 0.6681 0.4734 0.060 Uiso 1 1 calc R U . . .
C47 C 0.814(2) 0.6681(6) 0.3630(19) 0.087(10) Uani 1 1 d . . . . .
H47A H 0.7906 0.6508 0.3459 0.130 Uiso 1 1 calc R U . . .
H47B H 0.8798 0.6673 0.3943 0.130 Uiso 1 1 calc R U . . .
H47C H 0.8014 0.6788 0.3106 0.130 Uiso 1 1 calc R U . . .
C48 C 0.6664(19) 0.6793(6) 0.378(2) 0.091(11) Uani 1 1 d . . . . .
H48A H 0.6406 0.6868 0.4190 0.136 Uiso 1 1 calc R U . . .
H48B H 0.6453 0.6615 0.3656 0.136 Uiso 1 1 calc R U . . .
H48C H 0.6472 0.6892 0.3241 0.136 Uiso 1 1 calc R U . . .
C49 C 1.0937(13) 0.6313(4) 1.0727(14) 0.039(5) Uani 1 1 d . . . . .
C50 C 1.1650(14) 0.6225(4) 1.0509(16) 0.044(6) Uani 1 1 d . . . . .
C51 C 1.2529(18) 0.6331(6) 1.1023(18) 0.069(8) Uani 1 1 d . . . . .
H51 H 1.3034 0.6282 1.0879 0.083 Uiso 1 1 calc R U . . .
C52 C 1.2665(17) 0.6498(6) 1.1707(19) 0.074(9) Uani 1 1 d . . . . .
H52 H 1.3252 0.6561 1.2034 0.089 Uiso 1 1 calc R U . . .
C53 C 1.190(2) 0.6576(6) 1.1916(18) 0.082(10) Uani 1 1 d . . . . .
H53 H 1.1985 0.6693 1.2384 0.098 Uiso 1 1 calc R U . . .
C54 C 1.1018(15) 0.6480(5) 1.1422(15) 0.051(6) Uani 1 1 d . . . . .
C55 C 1.0232(17) 0.6554(5) 1.1730(16) 0.052(6) Uani 1 1 d . U . . .
H55 H 0.9677 0.6558 1.1188 0.063 Uiso 1 1 calc R U . . .
C56 C 1.031(3) 0.6821(8) 1.213(3) 0.16(2) Uani 1 1 d . . . . .
H56A H 1.0404 0.6947 1.1721 0.244 Uiso 1 1 calc R U . . .
H56B H 1.0827 0.6825 1.2682 0.244 Uiso 1 1 calc R U . . .
H56C H 0.9758 0.6862 1.2231 0.244 Uiso 1 1 calc R U . . .
C57 C 1.005(2) 0.6353(7) 1.232(2) 0.102(12) Uani 1 1 d . . . . .
H57A H 0.9994 0.6183 1.2047 0.153 Uiso 1 1 calc R U . . .
H57B H 0.9495 0.6395 1.2419 0.153 Uiso 1 1 calc R U . . .
H57C H 1.0558 0.6350 1.2888 0.153 Uiso 1 1 calc R U . . .
C58 C 1.1569(13) 0.6025(4) 0.9790(13) 0.037(5) Uani 1 1 d . . . . .
H58 H 1.0910 0.5990 0.9488 0.044 Uiso 1 1 calc R U . . .
C59 C 1.190(3) 0.6137(7) 0.910(2) 0.131(17) Uani 1 1 d . . . . .
H59A H 1.1589 0.6299 0.8879 0.196 Uiso 1 1 calc R U . . .
H59B H 1.1782 0.6015 0.8613 0.196 Uiso 1 1 calc R U . . .
H59C H 1.2554 0.6169 0.9361 0.196 Uiso 1 1 calc R U . . .
C60 C 1.201(2) 0.5770(6) 1.0160(19) 0.096(12) Uani 1 1 d . . . . .
H60A H 1.1769 0.5709 1.0602 0.144 Uiso 1 1 calc R U . . .
H60B H 1.2661 0.5792 1.0429 0.144 Uiso 1 1 calc R U . . .
H60C H 1.1869 0.5643 0.9686 0.144 Uiso 1 1 calc R U . . .
C61 C 0.5212(15) 0.6812(4) 0.9084(15) 0.039(5) Uani 1 1 d . U . . .
C62 C 0.5629(14) 0.6792(4) 1.0002(14) 0.035(5) Uani 1 1 d . . . . .
C63 C 0.5040(19) 0.6722(5) 1.0468(18) 0.058(7) Uani 1 1 d . . . . .
H63 H 0.5284 0.6705 1.1087 0.070 Uiso 1 1 calc R U . . .
C64 C 0.415(2) 0.6681(5) 1.003(2) 0.062(7) Uani 1 1 d . . . . .
H64 H 0.3780 0.6630 1.0353 0.074 Uiso 1 1 calc R U . . .
C65 C 0.3755(16) 0.6713(5) 0.9136(19) 0.058(7) Uani 1 1 d . . . . .
H65 H 0.3121 0.6692 0.8860 0.070 Uiso 1 1 calc R U . . .
C66 C 0.4275(15) 0.6774(4) 0.8616(16) 0.045(6) Uani 1 1 d . . . . .
C67 C 0.3865(16) 0.6790(5) 0.7620(16) 0.061(8) Uani 1 1 d . . . . .
H67 H 0.4295 0.6889 0.7420 0.073 Uiso 1 1 calc R U . . .
C68 C 0.294(2) 0.6922(9) 0.723(2) 0.143(19) Uani 1 1 d . . . . .
H68A H 0.2746 0.6927 0.6591 0.214 Uiso 1 1 calc R U . . .
H68B H 0.2978 0.7098 0.7457 0.214 Uiso 1 1 calc R U . . .
H68C H 0.2492 0.6826 0.7396 0.214 Uiso 1 1 calc R U . . .
C69 C 0.377(2) 0.6527(6) 0.722(2) 0.096(11) Uani 1 1 d . . . . .
H69A H 0.3521 0.6543 0.6577 0.144 Uiso 1 1 calc R U . . .
H69B H 0.3354 0.6424 0.7408 0.144 Uiso 1 1 calc R U . . .
H69C H 0.4357 0.6443 0.7402 0.144 Uiso 1 1 calc R U . . .
C70 C 0.6623(18) 0.6836(4) 1.0482(17) 0.055(7) Uani 1 1 d . . . . .
H70 H 0.6892 0.6896 1.0049 0.066 Uiso 1 1 calc R U . . .
C71 C 0.6810(18) 0.7042(5) 1.1202(16) 0.065(8) Uani 1 1 d . . . . .
H71A H 0.7462 0.7067 1.1487 0.098 Uiso 1 1 calc R U . . .
H71B H 0.6557 0.6987 1.1638 0.098 Uiso 1 1 calc R U . . .
H71C H 0.6528 0.7205 1.0940 0.098 Uiso 1 1 calc R U . . .
C72 C 0.7136(19) 0.6584(5) 1.0939(19) 0.075(9) Uani 1 1 d . . . . .
H72A H 0.7780 0.6622 1.1230 0.112 Uiso 1 1 calc R U . . .
H72B H 0.7058 0.6451 1.0497 0.112 Uiso 1 1 calc R U . . .
H72C H 0.6888 0.6525 1.1373 0.112 Uiso 1 1 calc R U . . .
C73 C 0.9482(17) 0.5544(6) 1.0136(17) 0.069(8) Uani 1 1 d . . . . .
H73A H 0.9484 0.5413 0.9707 0.103 Uiso 1 1 calc R U . . .
H73B H 0.9962 0.5507 1.0698 0.103 Uiso 1 1 calc R U . . .
H73C H 0.9587 0.5713 0.9927 0.103 Uiso 1 1 calc R U . . .
C74 C 0.8631(19) 0.5801(6) 1.1088(15) 0.072(8) Uani 1 1 d . . . . .
H74A H 0.8098 0.5827 1.1246 0.109 Uiso 1 1 calc R U . . .
H74B H 0.8768 0.5960 1.0842 0.109 Uiso 1 1 calc R U . . .
H74C H 0.9147 0.5753 1.1611 0.109 Uiso 1 1 calc R U . . .
C76 C 1.019(2) 0.6453(7) 0.570(2) 0.103(12) Uani 1 1 d . . . . .
H76A H 0.9678 0.6560 0.5681 0.155 Uiso 1 1 calc R U . . .
H76B H 0.9992 0.6324 0.5235 0.155 Uiso 1 1 calc R U . . .
H76C H 1.0659 0.6561 0.5615 0.155 Uiso 1 1 calc R U . . .
C77 C 1.1516(15) 0.6137(5) 0.649(2) 0.079(10) Uani 1 1 d . . . . .
H77A H 1.1855 0.6034 0.7008 0.119 Uiso 1 1 calc R U . . .
H77B H 1.1922 0.6261 0.6376 0.119 Uiso 1 1 calc R U . . .
H77C H 1.1260 0.6023 0.5985 0.119 Uiso 1 1 calc R U . . .
C82 C 0.6994(15) 0.5176(4) 0.4517(15) 0.045(6) Uani 1 1 d . . . . .
H82A H 0.6799 0.5297 0.4027 0.068 Uiso 1 1 calc R U . . .
H82B H 0.7402 0.5049 0.4418 0.068 Uiso 1 1 calc R U . . .
H82C H 0.7310 0.5269 0.5062 0.068 Uiso 1 1 calc R U . . .
C83 C 0.6614(14) 0.4817(4) 0.5530(14) 0.039(5) Uani 1 1 d . . . . .
H83A H 0.6173 0.4712 0.5672 0.058 Uiso 1 1 calc R U . . .
H83B H 0.6945 0.4925 0.6033 0.058 Uiso 1 1 calc R U . . .
H83C H 0.7039 0.4704 0.5391 0.058 Uiso 1 1 calc R U . . .
C84 C 0.4822(15) 0.6087(5) 0.9228(17) 0.062(7) Uani 1 1 d . . . . .
H84A H 0.4864 0.6273 0.9307 0.092 Uiso 1 1 calc R U . . .
H84B H 0.4266 0.6025 0.9292 0.092 Uiso 1 1 calc R U . . .
H84C H 0.4814 0.6043 0.8643 0.092 Uiso 1 1 calc R U . . .
C85 C 0.554(2) 0.5599(4) 0.9764(17) 0.068(8) Uani 1 1 d . . . . .
H85A H 0.6020 0.5490 1.0160 0.103 Uiso 1 1 calc R U . . .
H85B H 0.5506 0.5571 0.9160 0.103 Uiso 1 1 calc R U . . .
H85C H 0.4964 0.5554 0.9815 0.103 Uiso 1 1 calc R U . . .
Co1 Co 0.60734(17) 0.55334(5) 0.57110(17) 0.0282(6) Uani 1 1 d . . . . .
Gd1 Gd 0.70733(6) 0.60327(2) 0.85404(6) 0.0274(2) Uani 1 1 d . . . . .
Gd2 Gd 0.62763(6) 0.64519(2) 0.61732(6) 0.0248(2) Uani 1 1 d . . . . .
Gd3 Gd 0.86607(6) 0.61075(2) 0.71452(6) 0.0240(2) Uani 1 1 d . . . . .
Gd4 Gd 0.86544(7) 0.70079(2) 0.88951(7) 0.0360(3) Uani 1 1 d D . . . .
O1 O 0.5149(9) 0.5630(2) 0.6204(9) 0.034(3) Uani 1 1 d . . . . .
O2 O 0.5624(9) 0.6101(3) 0.6614(9) 0.039(3) Uani 1 1 d . U . . .
O3 O 0.5741(8) 0.5794(3) 0.7826(8) 0.034(3) Uani 1 1 d . . . . .
O4 O 0.4167(8) 0.5920(2) 0.6760(8) 0.030(3) Uani 1 1 d . . . . .
O5 O 0.7403(8) 0.6121(2) 0.5822(9) 0.034(3) Uani 1 1 d . . . . .
O6 O 0.5890(8) 0.6253(2) 0.4779(8) 0.031(3) Uani 1 1 d . . . . .
O7 O 0.6330(9) 0.5769(2) 0.4880(8) 0.033(3) Uani 1 1 d . . . . .
O8 O 0.7062(8) 0.6078(2) 0.4158(8) 0.028(3) Uani 1 1 d . . . . .
O9 O 0.7761(8) 0.5781(2) 0.7677(7) 0.024(3) Uani 1 1 d . . . . .
O10 O 0.8727(9) 0.5657(3) 0.6883(9) 0.037(3) Uani 1 1 d . . . . .
O11 O 0.7216(9) 0.5407(3) 0.6579(9) 0.041(4) Uani 1 1 d . . . . .
O12 O 0.8520(8) 0.5344(2) 0.8028(8) 0.030(3) Uani 1 1 d . . . . .
O13 O 0.7333(9) 0.6759(2) 0.6088(9) 0.034(3) Uani 1 1 d . . . . .
O14 O 0.8882(10) 0.6525(3) 0.6786(11) 0.048(4) Uani 1 1 d . . . . .
O15 O 0.8564(10) 0.6938(3) 0.7474(9) 0.043(4) Uani 1 1 d . . . . .
O16 O 0.8859(10) 0.6929(3) 0.6043(10) 0.042(4) Uani 1 1 d . . . . .
O17 O 0.9512(8) 0.6199(3) 0.8625(8) 0.033(3) Uani 1 1 d . . . . .
O18 O 0.8423(8) 0.6218(2) 0.9442(8) 0.030(3) Uani 1 1 d . . . . .
O19 O 0.9379(8) 0.6619(2) 0.9388(9) 0.035(3) Uani 1 1 d . . . . .
O20 O 1.0062(9) 0.6212(3) 1.0276(10) 0.045(4) Uani 1 1 d . . . . .
O21 O 0.6301(8) 0.6420(2) 0.8559(8) 0.029(3) Uani 1 1 d . . . . .
O22 O 0.5928(9) 0.6705(2) 0.7212(9) 0.035(3) Uani 1 1 d . . . . .
O23 O 0.7325(9) 0.6800(3) 0.8570(9) 0.041(4) Uani 1 1 d . . . . .
O24 O 0.5774(10) 0.6887(3) 0.8596(10) 0.043(4) Uani 1 1 d . . . . .
O25 O 0.7497(8) 0.6322(2) 0.7521(7) 0.026(3) Uani 1 1 d . . . . .
O29 O 0.9973(9) 0.6092(3) 0.6756(10) 0.042(4) Uani 1 1 d . . . . .
O31 O 0.7734(10) 0.5649(3) 0.9383(9) 0.045(4) Uani 1 1 d . . . . .
O32 O 0.6627(10) 0.6004(3) 0.9814(9) 0.042(4) Uani 1 1 d . . . . .
O33 O 0.5545(9) 0.5228(2) 0.4932(9) 0.034(3) Uani 1 1 d . . . . .
P1 P 0.5227(3) 0.58533(10) 0.6844(4) 0.0319(12) Uani 1 1 d . . . . .
P2 P 0.6640(3) 0.60481(9) 0.4941(3) 0.0262(11) Uani 1 1 d . . . . .
P3 P 0.8031(3) 0.55516(10) 0.7258(3) 0.0281(11) Uani 1 1 d . . . . .
P4 P 0.8368(4) 0.67848(10) 0.6640(4) 0.0325(12) Uani 1 1 d . . . . .
P5 P 0.9292(3) 0.63224(11) 0.9371(4) 0.0336(12) Uani 1 1 d . . . . .
P6 P 0.6353(3) 0.66891(10) 0.8218(3) 0.0277(11) Uani 1 1 d . . . . .
S1 S 0.6035(4) 0.50173(10) 0.4598(4) 0.0382(13) Uani 1 1 d . . . . .
S2 S 0.8405(5) 0.55431(13) 1.0273(4) 0.0572(17) Uani 1 1 d . . . . .
S3 S 1.0621(5) 0.63042(14) 0.6692(5) 0.064(2) Uani 1 1 d . . . . .
S5 S 0.5801(5) 0.59337(13) 1.0058(4) 0.0558(17) Uani 1 1 d . . . . .
S6 S 0.4793(7) 0.69872(19) 0.5121(10) 0.130(5) Uani 1 1 d D . . . .
S4 S 1.1031(7) 0.7129(3) 0.9084(12) 0.204(9) Uani 1 1 d . . . . .
O26 O 0.7858(13) 0.7393(4) 0.8203(14) 0.085(6) Uani 1 1 d D . . . .
O28 O 1.0067(14) 0.7194(5) 0.910(2) 0.130(11) Uani 1 1 d . . . . .
C78 C 0.7105(17) 0.7529(5) 0.7572(17) 0.067(7) Uani 1 1 d D U . . .
H78A H 0.6770 0.7413 0.7095 0.100 Uiso 1 1 calc R U . . .
H78B H 0.7334 0.7675 0.7333 0.100 Uiso 1 1 calc R U . . .
H78C H 0.6703 0.7593 0.7862 0.100 Uiso 1 1 calc R U . . .
C81 C 0.896(2) 0.7371(5) 1.1227(14) 0.076(10) Uani 1 1 d D U . . .
H81A H 0.9594 0.7421 1.1394 0.114 Uiso 1 1 calc R U . . .
H81B H 0.8891 0.7257 1.1677 0.114 Uiso 1 1 calc R U . . .
H81C H 0.8586 0.7524 1.1173 0.114 Uiso 1 1 calc R U . . .
O27 O 0.867(2) 0.7234(6) 1.0379(18) 0.177(13) Uani 1 1 d D U . . .
C80 C 1.158(3) 0.6982(13) 1.002(4) 0.28(5) Uani 1 1 d . . . . .
H80A H 1.1701 0.7103 1.0502 0.419 Uiso 1 1 calc R U . . .
H80B H 1.2149 0.6914 1.0005 0.419 Uiso 1 1 calc R U . . .
H80C H 1.1209 0.6840 1.0096 0.419 Uiso 1 1 calc R U . . .
C79 C 1.078(4) 0.6782(10) 0.816(6) 0.30(5) Uani 1 1 d . . . . .
H79A H 1.0455 0.6648 0.8354 0.457 Uiso 1 1 calc R U . . .
H79B H 1.1356 0.6713 0.8171 0.457 Uiso 1 1 calc R U . . .
H79C H 1.0412 0.6835 0.7563 0.457 Uiso 1 1 calc R U . . .
O30 O 0.5079(11) 0.6714(3) 0.5258(10) 0.051(4) Uani 1 1 d . . . . .
C87 C 0.425(5) 0.6924(18) 0.3952(19) 0.40(6) Uani 1 1 d D U . . .
H87A H 0.4707 0.6898 0.3692 0.602 Uiso 1 1 calc R U . . .
H87B H 0.3865 0.7070 0.3670 0.602 Uiso 1 1 calc R U . . .
H87C H 0.3873 0.6769 0.3867 0.602 Uiso 1 1 calc R U . . .
C75 C 0.378(3) 0.7024(12) 0.536(5) 0.36(5) Uani 1 1 d D U . . .
H75A H 0.3938 0.7058 0.5987 0.541 Uiso 1 1 calc R U . . .
H75B H 0.3419 0.6867 0.5202 0.541 Uiso 1 1 calc R U . . .
H75C H 0.3426 0.7169 0.5022 0.541 Uiso 1 1 calc R U . . .
O34 O 0.6149(19) 0.7714(15) 0.936(2) 0.40(5) Uani 1 1 d . . . . .
H26 H 0.829(14) 0.7503(14) 0.84(3) 0.595 Uiso 1 1 d D U . . .
H27A H 0.824(13) 0.713(4) 1.037(10) 0.595 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O4 1.37(2) . ?
C1 C6 1.40(3) . ?
C1 C2 1.42(3) . ?
C2 C3 1.41(3) . ?
C2 C10 1.49(3) . ?
C3 C4 1.37(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.36(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.51(3) . ?
C7 C8 1.51(3) . ?
C7 C9 1.54(3) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.52(3) . ?
C10 C12 1.54(3) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.39(3) . ?
C13 C14 1.41(3) . ?
C13 O8 1.43(2) . ?
C14 C15 1.42(3) . ?
C14 C22 1.49(3) . ?
C15 C16 1.39(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.37(3) . ?
C17 H17 0.9300 . ?
C18 C20 1.50(3) . ?
C19 C20 1.52(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.56(3) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.53(3) . ?
C22 C23 1.53(3) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.38(3) . ?
C25 C26 1.40(3) . ?
C25 O12 1.40(2) . ?
C26 C27 1.39(3) . ?
C26 C34 1.50(3) . ?
C27 C28 1.36(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.40(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.41(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.50(3) . ?
C31 C33 1.50(4) . ?
C31 C32 1.51(4) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.50(3) . ?
C34 C35 1.51(3) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.36(3) . ?
C37 O16 1.38(3) . ?
C37 C42 1.42(3) . ?
C38 C39 1.43(3) . ?
C38 C46 1.53(3) . ?
C39 C40 1.40(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.37(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.43(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.55(4) . ?
C43 C44 1.51(4) . ?
C43 C45 1.52(4) . ?
C43 H43 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.45(3) . ?
C46 C48 1.52(3) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.36(3) . ?
C49 C54 1.37(3) . ?
C49 O20 1.39(2) . ?
C50 C51 1.42(3) . ?
C50 C58 1.51(3) . ?
C51 C52 1.35(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.40(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.41(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.52(3) . ?
C55 C56 1.49(4) . ?
C55 C57 1.49(4) . ?
C55 H55 0.9800 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C60 1.49(3) . ?
C58 C59 1.50(4) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.38(3) . ?
C61 C66 1.39(3) . ?
C61 O24 1.42(2) . ?
C62 C63 1.42(3) . ?
C62 C70 1.48(3) . ?
C63 C64 1.33(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.35(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.39(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.49(3) . ?
C67 C69 1.47(3) . ?
C67 C68 1.51(3) . ?
C67 H67 0.9800 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.51(3) . ?
C70 C72 1.55(3) . ?
C70 H70 0.9800 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 S2 1.77(3) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 S2 1.80(3) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C76 S3 1.67(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 S3 1.76(2) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C82 S1 1.74(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 S1 1.77(2) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 S5 1.80(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 S5 1.78(2) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
Co1 O11 1.932(13) . ?
Co1 O1 1.938(13) . ?
Co1 O7 1.940(13) . ?
Co1 O33 1.982(12) . ?
Gd1 O18 2.280(12) . ?
Gd1 O3 2.318(12) . ?
Gd1 O21 2.321(12) . ?
Gd1 O32 2.387(13) . ?
Gd1 O31 2.391(14) . ?
Gd1 O9 2.405(12) . ?
Gd1 O25 2.463(12) . ?
Gd1 P1 3.296(5) . ?
Gd1 Gd3 3.9033(16) . ?
Gd2 O2 2.291(13) . ?
Gd2 O13 2.312(12) . ?
Gd2 O22 2.321(13) . ?
Gd2 O6 2.328(13) . ?
Gd2 O30 2.334(14) . ?
Gd2 O25 2.400(11) . ?
Gd2 O5 2.637(12) . ?
Gd2 P2 3.046(5) . ?
Gd2 Gd3 3.8875(15) . ?
Gd3 O14 2.265(13) . ?
Gd3 O5 2.311(11) . ?
Gd3 O17 2.312(12) . ?
Gd3 O29 2.342(13) . ?
Gd3 O10 2.346(13) . ?
Gd3 O25 2.374(12) . ?
Gd3 O9 2.517(12) . ?
Gd3 P3 3.028(5) . ?
Gd4 O23 2.212(15) . ?
Gd4 O15 2.261(14) . ?
Gd4 O19 2.280(12) . ?
Gd4 O28 2.31(2) . ?
Gd4 O26 2.373(17) . ?
Gd4 O27 2.64(2) . ?
O1 P1 1.510(13) . ?
O2 P1 1.511(14) . ?
O3 P1 1.518(13) . ?
O4 P1 1.639(14) . ?
O5 P2 1.528(12) . ?
O6 P2 1.519(13) . ?
O7 P2 1.496(13) . ?
O8 P2 1.621(13) . ?
O9 P3 1.483(13) . ?
O10 P3 1.515(14) . ?
O11 P3 1.532(13) . ?
O12 P3 1.597(13) . ?
O13 P4 1.538(14) . ?
O14 P4 1.523(14) . ?
O15 P4 1.484(14) . ?
O16 P4 1.604(15) . ?
O17 P5 1.496(14) . ?
O18 P5 1.496(13) . ?
O19 P5 1.518(13) . ?
O20 P5 1.614(14) . ?
O21 P6 1.489(13) . ?
O22 P6 1.509(14) . ?
O23 P6 1.520(15) . ?
O24 P6 1.612(14) . ?
O29 S3 1.509(14) . ?
O31 S2 1.531(14) . ?
O32 S5 1.516(14) . ?
O33 S1 1.522(13) . ?
S6 O30 1.454(16) . ?
S6 C75 1.765(19) . ?
S6 C87 1.79(2) . ?
S4 O28 1.55(3) . ?
S4 C80 1.62(5) . ?
S4 C79 2.25(7) . ?
O26 C78 1.42(3) . ?
O26 H26 0.851(10) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C81 O27 1.449(18) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
O27 H27A 0.852(10) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C1 C6 120.7(18) . . ?
O4 C1 C2 117.9(18) . . ?
C6 C1 C2 121.0(18) . . ?
C3 C2 C1 117(2) . . ?
C3 C2 C10 121(2) . . ?
C1 C2 C10 121.7(18) . . ?
C4 C3 C2 121(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120(2) . . ?
C5 C6 C7 122(2) . . ?
C1 C6 C7 117.8(19) . . ?
C8 C7 C6 111(2) . . ?
C8 C7 C9 110(2) . . ?
C6 C7 C9 110(2) . . ?
C8 C7 H7 108.7 . . ?
C6 C7 H7 108.7 . . ?
C9 C7 H7 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 112(2) . . ?
C2 C10 C12 112(2) . . ?
C11 C10 C12 107(2) . . ?
C2 C10 H10 108.8 . . ?
C11 C10 H10 108.8 . . ?
C12 C10 H10 108.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 125.0(19) . . ?
C18 C13 O8 120.6(17) . . ?
C14 C13 O8 113.9(17) . . ?
C13 C14 C15 114.6(19) . . ?
C13 C14 C22 125.3(19) . . ?
C15 C14 C22 120.2(19) . . ?
C16 C15 C14 122(2) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 118(2) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 123(2) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C13 116.4(19) . . ?
C17 C18 C20 122.2(18) . . ?
C13 C18 C20 121.0(18) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 C19 113.2(18) . . ?
C18 C20 C21 111.4(18) . . ?
C19 C20 C21 113.6(19) . . ?
C18 C20 H20 106.0 . . ?
C19 C20 H20 106.0 . . ?
C21 C20 H20 106.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C24 111(2) . . ?
C14 C22 C23 112(2) . . ?
C24 C22 C23 110.8(19) . . ?
C14 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 122.7(19) . . ?
C30 C25 O12 118.7(19) . . ?
C26 C25 O12 118.5(17) . . ?
C27 C26 C25 117(2) . . ?
C27 C26 C34 119(2) . . ?
C25 C26 C34 123.8(19) . . ?
C28 C27 C26 122(2) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 120(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 119(2) . . ?
C25 C30 C31 122(2) . . ?
C29 C30 C31 119(2) . . ?
C33 C31 C30 111(2) . . ?
C33 C31 C32 110(3) . . ?
C30 C31 C32 114(2) . . ?
C33 C31 H31 107.2 . . ?
C30 C31 H31 107.2 . . ?
C32 C31 H31 107.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 C36 110.3(19) . . ?
C26 C34 C35 113(2) . . ?
C36 C34 C35 113(2) . . ?
C26 C34 H34 106.7 . . ?
C36 C34 H34 106.7 . . ?
C35 C34 H34 106.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 O16 119.1(19) . . ?
C38 C37 C42 124(2) . . ?
O16 C37 C42 115(2) . . ?
C37 C38 C39 118(2) . . ?
C37 C38 C46 125(2) . . ?
C39 C38 C46 117(2) . . ?
C40 C39 C38 120(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 121(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 121(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 116(3) . . ?
C37 C42 C43 123(2) . . ?
C41 C42 C43 121(3) . . ?
C44 C43 C45 117(3) . . ?
C44 C43 C42 111(3) . . ?
C45 C43 C42 113(3) . . ?
C44 C43 H43 104.8 . . ?
C45 C43 H43 104.8 . . ?
C42 C43 H43 104.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C48 112(2) . . ?
C47 C46 C38 118(2) . . ?
C48 C46 C38 107(2) . . ?
C47 C46 H46 106.0 . . ?
C48 C46 H46 106.0 . . ?
C38 C46 H46 106.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 125(2) . . ?
C50 C49 O20 119(2) . . ?
C54 C49 O20 116.0(19) . . ?
C49 C50 C51 115(2) . . ?
C49 C50 C58 124.8(19) . . ?
C51 C50 C58 120(2) . . ?
C52 C51 C50 123(3) . . ?
C52 C51 H51 118.3 . . ?
C50 C51 H51 118.3 . . ?
C51 C52 C53 119(2) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C54 120(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 117(2) . . ?
C49 C54 C55 125(2) . . ?
C53 C54 C55 118(2) . . ?
C56 C55 C57 111(3) . . ?
C56 C55 C54 114(2) . . ?
C57 C55 C54 113(2) . . ?
C56 C55 H55 105.8 . . ?
C57 C55 H55 105.8 . . ?
C54 C55 H55 105.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C59 113(2) . . ?
C60 C58 C50 112.7(18) . . ?
C59 C58 C50 111(2) . . ?
C60 C58 H58 106.5 . . ?
C59 C58 H58 106.5 . . ?
C50 C58 H58 106.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 124(2) . . ?
C62 C61 O24 117.5(19) . . ?
C66 C61 O24 118(2) . . ?
C61 C62 C63 116(2) . . ?
C61 C62 C70 123(2) . . ?
C63 C62 C70 121(2) . . ?
C64 C63 C62 121(2) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C65 122(3) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C64 C65 C66 122(2) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C61 115(2) . . ?
C65 C66 C67 122(2) . . ?
C61 C66 C67 122(2) . . ?
C69 C67 C66 111(2) . . ?
C69 C67 C68 107(3) . . ?
C66 C67 C68 116(2) . . ?
C69 C67 H67 107.5 . . ?
C66 C67 H67 107.5 . . ?
C68 C67 H67 107.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 C71 112.6(19) . . ?
C62 C70 C72 112(2) . . ?
C71 C70 C72 107(2) . . ?
C62 C70 H70 108.3 . . ?
C71 C70 H70 108.3 . . ?
C72 C70 H70 108.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
S2 C73 H73A 109.5 . . ?
S2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
S2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
S2 C74 H74A 109.5 . . ?
S2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
S2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
S3 C76 H76A 109.5 . . ?
S3 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
S3 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
S3 C77 H77A 109.5 . . ?
S3 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
S3 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
S1 C82 H82A 109.5 . . ?
S1 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
S1 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
S1 C83 H83A 109.5 . . ?
S1 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
S1 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
S5 C84 H84A 109.5 . . ?
S5 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
S5 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
S5 C85 H85A 109.5 . . ?
S5 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
S5 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O11 Co1 O1 114.6(6) . . ?
O11 Co1 O7 109.8(6) . . ?
O1 Co1 O7 119.3(6) . . ?
O11 Co1 O33 104.8(5) . . ?
O1 Co1 O33 104.9(5) . . ?
O7 Co1 O33 101.3(6) . . ?
O18 Gd1 O3 170.1(4) . . ?
O18 Gd1 O21 90.1(4) . . ?
O3 Gd1 O21 94.5(5) . . ?
O18 Gd1 O32 88.2(5) . . ?
O3 Gd1 O32 84.6(5) . . ?
O21 Gd1 O32 74.4(5) . . ?
O18 Gd1 O31 82.5(5) . . ?
O3 Gd1 O31 88.6(5) . . ?
O21 Gd1 O31 144.1(5) . . ?
O32 Gd1 O31 70.3(5) . . ?
O18 Gd1 O9 95.0(4) . . ?
O3 Gd1 O9 86.5(4) . . ?
O21 Gd1 O9 143.4(4) . . ?
O32 Gd1 O9 141.8(5) . . ?
O31 Gd1 O9 72.4(4) . . ?
O18 Gd1 O25 76.5(4) . . ?
O3 Gd1 O25 113.1(4) . . ?
O21 Gd1 O25 76.1(4) . . ?
O32 Gd1 O25 146.6(5) . . ?
O31 Gd1 O25 134.7(5) . . ?
O9 Gd1 O25 70.0(4) . . ?
O18 Gd1 P1 165.4(3) . . ?
O3 Gd1 P1 24.3(3) . . ?
O21 Gd1 P1 86.9(3) . . ?
O32 Gd1 P1 104.7(4) . . ?
O31 Gd1 P1 108.0(3) . . ?
O9 Gd1 P1 79.2(3) . . ?
O25 Gd1 P1 88.9(3) . . ?
O18 Gd1 Gd3 72.2(3) . . ?
O3 Gd1 Gd3 113.9(3) . . ?
O21 Gd1 Gd3 111.2(3) . . ?
O32 Gd1 Gd3 159.4(4) . . ?
O31 Gd1 Gd3 99.9(4) . . ?
O9 Gd1 Gd3 38.5(3) . . ?
O25 Gd1 Gd3 35.4(3) . . ?
P1 Gd1 Gd3 95.59(10) . . ?
O2 Gd2 O13 162.2(5) . . ?
O2 Gd2 O22 88.2(5) . . ?
O13 Gd2 O22 91.1(5) . . ?
O2 Gd2 O6 88.1(5) . . ?
O13 Gd2 O6 100.5(5) . . ?
O22 Gd2 O6 152.3(4) . . ?
O2 Gd2 O30 107.4(5) . . ?
O13 Gd2 O30 89.8(5) . . ?
O22 Gd2 O30 78.0(5) . . ?
O6 Gd2 O30 77.0(5) . . ?
O2 Gd2 O25 78.6(5) . . ?
O13 Gd2 O25 83.8(4) . . ?
O22 Gd2 O25 79.6(4) . . ?
O6 Gd2 O25 126.3(4) . . ?
O30 Gd2 O25 156.6(5) . . ?
O2 Gd2 O5 88.2(5) . . ?
O13 Gd2 O5 83.1(4) . . ?
O22 Gd2 O5 148.7(4) . . ?
O6 Gd2 O5 58.5(4) . . ?
O30 Gd2 O5 132.4(5) . . ?
O25 Gd2 O5 69.2(4) . . ?
O2 Gd2 P2 83.0(4) . . ?
O13 Gd2 P2 96.8(3) . . ?
O22 Gd2 P2 171.2(4) . . ?
O6 Gd2 P2 29.1(3) . . ?
O30 Gd2 P2 105.9(4) . . ?
O25 Gd2 P2 97.3(3) . . ?
O5 Gd2 P2 30.1(3) . . ?
O2 Gd2 Gd3 89.3(4) . . ?
O13 Gd2 Gd3 74.6(3) . . ?
O22 Gd2 Gd3 113.5(3) . . ?
O6 Gd2 Gd3 93.8(3) . . ?
O30 Gd2 Gd3 160.3(4) . . ?
O25 Gd2 Gd3 35.2(3) . . ?
O5 Gd2 Gd3 35.3(3) . . ?
P2 Gd2 Gd3 65.21(9) . . ?
O14 Gd3 O5 83.9(5) . . ?
O14 Gd3 O17 89.3(5) . . ?
O5 Gd3 O17 156.8(4) . . ?
O14 Gd3 O29 74.8(5) . . ?
O5 Gd3 O29 106.7(5) . . ?
O17 Gd3 O29 92.8(5) . . ?
O14 Gd3 O10 148.8(5) . . ?
O5 Gd3 O10 86.7(4) . . ?
O17 Gd3 O10 109.7(5) . . ?
O29 Gd3 O10 79.6(5) . . ?
O14 Gd3 O25 80.2(5) . . ?
O5 Gd3 O25 75.5(4) . . ?
O17 Gd3 O25 81.5(4) . . ?
O29 Gd3 O25 154.4(5) . . ?
O10 Gd3 O25 125.8(5) . . ?
O14 Gd3 O9 149.8(5) . . ?
O5 Gd3 O9 86.6(4) . . ?
O17 Gd3 O9 88.2(4) . . ?
O29 Gd3 O9 135.5(4) . . ?
O10 Gd3 O9 58.5(4) . . ?
O25 Gd3 O9 69.6(4) . . ?
O14 Gd3 P3 168.1(4) . . ?
O5 Gd3 P3 84.2(3) . . ?
O17 Gd3 P3 101.9(4) . . ?
O29 Gd3 P3 108.4(4) . . ?
O10 Gd3 P3 29.4(4) . . ?
O25 Gd3 P3 97.2(3) . . ?
O9 Gd3 P3 29.2(3) . . ?
O14 Gd3 Gd2 71.6(4) . . ?
O5 Gd3 Gd2 41.3(3) . . ?
O17 Gd3 Gd2 115.5(3) . . ?
O29 Gd3 Gd2 134.9(4) . . ?
O10 Gd3 Gd2 117.9(3) . . ?
O25 Gd3 Gd2 35.7(3) . . ?
O9 Gd3 Gd2 82.4(3) . . ?
P3 Gd3 Gd2 99.51(10) . . ?
O14 Gd3 Gd1 115.1(4) . . ?
O5 Gd3 Gd1 91.6(4) . . ?
O17 Gd3 Gd1 71.2(3) . . ?
O29 Gd3 Gd1 160.4(4) . . ?
O10 Gd3 Gd1 94.9(3) . . ?
O25 Gd3 Gd1 37.0(3) . . ?
O9 Gd3 Gd1 36.5(3) . . ?
P3 Gd3 Gd1 65.73(10) . . ?
Gd2 Gd3 Gd1 64.19(3) . . ?
O23 Gd4 O15 88.5(5) . . ?
O23 Gd4 O19 88.2(5) . . ?
O15 Gd4 O19 93.2(5) . . ?
O23 Gd4 O28 173.1(9) . . ?
O15 Gd4 O28 85.4(9) . . ?
O19 Gd4 O28 89.0(7) . . ?
O23 Gd4 O26 90.0(6) . . ?
O15 Gd4 O26 80.0(7) . . ?
O19 Gd4 O26 173.0(6) . . ?
O28 Gd4 O26 92.1(8) . . ?
O23 Gd4 O27 97.2(8) . . ?
O15 Gd4 O27 162.9(8) . . ?
O19 Gd4 O27 103.1(8) . . ?
O28 Gd4 O27 89.6(11) . . ?
O26 Gd4 O27 83.9(9) . . ?
P1 O1 Co1 125.4(8) . . ?
P1 O2 Gd2 174.2(9) . . ?
P1 O3 Gd1 116.9(7) . . ?
C1 O4 P1 124.8(11) . . ?
P2 O5 Gd3 163.7(8) . . ?
P2 O5 Gd2 89.9(5) . . ?
Gd3 O5 Gd2 103.4(5) . . ?
P2 O6 Gd2 102.7(6) . . ?
P2 O7 Co1 133.4(8) . . ?
C13 O8 P2 121.9(11) . . ?
P3 O9 Gd1 160.1(7) . . ?
P3 O9 Gd3 94.9(6) . . ?
Gd1 O9 Gd3 104.9(4) . . ?
P3 O10 Gd3 101.1(7) . . ?
P3 O11 Co1 131.4(8) . . ?
C25 O12 P3 122.3(12) . . ?
P4 O13 Gd2 130.0(7) . . ?
P4 O14 Gd3 137.6(9) . . ?
P4 O15 Gd4 155.5(9) . . ?
C37 O16 P4 128.0(14) . . ?
P5 O17 Gd3 134.0(7) . . ?
P5 O18 Gd1 138.6(8) . . ?
P5 O19 Gd4 146.3(8) . . ?
C49 O20 P5 127.5(14) . . ?
P6 O21 Gd1 133.1(8) . . ?
P6 O22 Gd2 127.7(8) . . ?
P6 O23 Gd4 170.5(9) . . ?
C61 O24 P6 125.2(12) . . ?
Gd3 O25 Gd2 109.1(4) . . ?
Gd3 O25 Gd1 107.6(5) . . ?
Gd2 O25 Gd1 116.7(5) . . ?
S3 O29 Gd3 131.4(8) . . ?
S2 O31 Gd1 145.7(9) . . ?
S5 O32 Gd1 140.5(9) . . ?
S1 O33 Co1 129.1(8) . . ?
O1 P1 O2 114.1(8) . . ?
O1 P1 O3 116.0(8) . . ?
O2 P1 O3 108.0(8) . . ?
O1 P1 O4 105.5(7) . . ?
O2 P1 O4 107.1(8) . . ?
O3 P1 O4 105.4(7) . . ?
O1 P1 Gd1 127.1(6) . . ?
O2 P1 Gd1 70.0(5) . . ?
O3 P1 Gd1 38.8(5) . . ?
O4 P1 Gd1 124.2(5) . . ?
O7 P2 O6 115.8(8) . . ?
O7 P2 O5 114.7(7) . . ?
O6 P2 O5 106.5(7) . . ?
O7 P2 O8 104.5(7) . . ?
O6 P2 O8 107.7(7) . . ?
O5 P2 O8 107.3(8) . . ?
O7 P2 Gd2 123.8(6) . . ?
O6 P2 Gd2 48.2(5) . . ?
O5 P2 Gd2 60.0(5) . . ?
O8 P2 Gd2 131.4(5) . . ?
O9 P3 O10 105.1(8) . . ?
O9 P3 O11 113.9(7) . . ?
O10 P3 O11 114.6(9) . . ?
O9 P3 O12 107.9(7) . . ?
O10 P3 O12 109.5(7) . . ?
O11 P3 O12 105.7(7) . . ?
O9 P3 Gd3 55.9(5) . . ?
O10 P3 Gd3 49.5(5) . . ?
O11 P3 Gd3 127.8(6) . . ?
O12 P3 Gd3 126.5(5) . . ?
O15 P4 O14 113.3(9) . . ?
O15 P4 O13 113.3(8) . . ?
O14 P4 O13 113.4(8) . . ?
O15 P4 O16 108.0(8) . . ?
O14 P4 O16 98.8(8) . . ?
O13 P4 O16 108.7(8) . . ?
O18 P5 O17 112.6(8) . . ?
O18 P5 O19 115.7(8) . . ?
O17 P5 O19 112.8(9) . . ?
O18 P5 O20 101.8(8) . . ?
O17 P5 O20 105.2(8) . . ?
O19 P5 O20 107.4(7) . . ?
O21 P6 O22 112.4(7) . . ?
O21 P6 O23 112.7(8) . . ?
O22 P6 O23 111.7(8) . . ?
O21 P6 O24 109.2(8) . . ?
O22 P6 O24 106.2(8) . . ?
O23 P6 O24 104.1(8) . . ?
O33 S1 C82 104.4(9) . . ?
O33 S1 C83 106.2(9) . . ?
C82 S1 C83 98.2(11) . . ?
O31 S2 C73 104.0(11) . . ?
O31 S2 C74 107.9(11) . . ?
C73 S2 C74 98.2(13) . . ?
O29 S3 C76 110.2(15) . . ?
O29 S3 C77 104.8(11) . . ?
C76 S3 C77 96.9(16) . . ?
O32 S5 C85 106.8(12) . . ?
O32 S5 C84 106.1(10) . . ?
C85 S5 C84 99.8(13) . . ?
O30 S6 C75 109(2) . . ?
O30 S6 C87 89(3) . . ?
C75 S6 C87 97.0(19) . . ?
O28 S4 C80 106(3) . . ?
O28 S4 C79 103.8(17) . . ?
C80 S4 C79 99(3) . . ?
C78 O26 Gd4 153.5(16) . . ?
C78 O26 H26 108(3) . . ?
Gd4 O26 H26 98.3(19) . . ?
S4 O28 Gd4 142.2(16) . . ?
O26 C78 H78A 109.5 . . ?
O26 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O26 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O27 C81 H81A 109.5 . . ?
O27 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O27 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81 O27 Gd4 163(2) . . ?
C81 O27 H27A 107(2) . . ?
Gd4 O27 H27A 88(2) . . ?
S4 C80 H80A 109.5 . . ?
S4 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
S4 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
S4 C79 H79A 109.5 . . ?
S4 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
S4 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
S6 O30 Gd2 140.9(11) . . ?
S6 C87 H87A 109.5 . . ?
S6 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
S6 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
S6 C75 H75A 109.5 . . ?
S6 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
S6 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C1 C2 C3 -172.8(17) . . . . ?
C6 C1 C2 C3 1(3) . . . . ?
O4 C1 C2 C10 7(3) . . . . ?
C6 C1 C2 C10 179.9(19) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C10 C2 C3 C4 179(2) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
C3 C4 C5 C6 -3(4) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
C4 C5 C6 C7 179(2) . . . . ?
O4 C1 C6 C5 172.4(18) . . . . ?
C2 C1 C6 C5 -1(3) . . . . ?
O4 C1 C6 C7 -5(3) . . . . ?
C2 C1 C6 C7 -178.0(18) . . . . ?
C5 C6 C7 C8 50(3) . . . . ?
C1 C6 C7 C8 -133(2) . . . . ?
C5 C6 C7 C9 -72(3) . . . . ?
C1 C6 C7 C9 105(2) . . . . ?
C3 C2 C10 C11 -70(3) . . . . ?
C1 C2 C10 C11 110(2) . . . . ?
C3 C2 C10 C12 49(3) . . . . ?
C1 C2 C10 C12 -130(2) . . . . ?
C18 C13 C14 C15 -4(3) . . . . ?
O8 C13 C14 C15 -176.4(17) . . . . ?
C18 C13 C14 C22 175(2) . . . . ?
O8 C13 C14 C22 3(3) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C22 C14 C15 C16 -179(2) . . . . ?
C14 C15 C16 C17 5(3) . . . . ?
C15 C16 C17 C18 -7(3) . . . . ?
C16 C17 C18 C13 3(3) . . . . ?
C16 C17 C18 C20 176(2) . . . . ?
C14 C13 C18 C17 3(3) . . . . ?
O8 C13 C18 C17 174.5(17) . . . . ?
C14 C13 C18 C20 -170.8(19) . . . . ?
O8 C13 C18 C20 1(3) . . . . ?
C17 C18 C20 C19 -86(3) . . . . ?
C13 C18 C20 C19 87(2) . . . . ?
C17 C18 C20 C21 43(3) . . . . ?
C13 C18 C20 C21 -144(2) . . . . ?
C13 C14 C22 C24 -122(2) . . . . ?
C15 C14 C22 C24 57(3) . . . . ?
C13 C14 C22 C23 113(2) . . . . ?
C15 C14 C22 C23 -67(3) . . . . ?
C30 C25 C26 C27 -1(3) . . . . ?
O12 C25 C26 C27 179.5(17) . . . . ?
C30 C25 C26 C34 -179.0(19) . . . . ?
O12 C25 C26 C34 2(3) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C34 C26 C27 C28 -180(2) . . . . ?
C26 C27 C28 C29 -2(4) . . . . ?
C27 C28 C29 C30 1(4) . . . . ?
C26 C25 C30 C29 0(3) . . . . ?
O12 C25 C30 C29 179.7(18) . . . . ?
C26 C25 C30 C31 -179(2) . . . . ?
O12 C25 C30 C31 0(3) . . . . ?
C28 C29 C30 C25 0(3) . . . . ?
C28 C29 C30 C31 179(2) . . . . ?
C25 C30 C31 C33 102(3) . . . . ?
C29 C30 C31 C33 -77(3) . . . . ?
C25 C30 C31 C32 -133(3) . . . . ?
C29 C30 C31 C32 48(3) . . . . ?
C27 C26 C34 C36 64(3) . . . . ?
C25 C26 C34 C36 -118(2) . . . . ?
C27 C26 C34 C35 -64(3) . . . . ?
C25 C26 C34 C35 114(2) . . . . ?
O16 C37 C38 C39 -171(2) . . . . ?
C42 C37 C38 C39 -3(4) . . . . ?
O16 C37 C38 C46 3(4) . . . . ?
C42 C37 C38 C46 171(2) . . . . ?
C37 C38 C39 C40 0(4) . . . . ?
C46 C38 C39 C40 -174(3) . . . . ?
C38 C39 C40 C41 2(5) . . . . ?
C39 C40 C41 C42 -1(5) . . . . ?
C38 C37 C42 C41 4(4) . . . . ?
O16 C37 C42 C41 172(2) . . . . ?
C38 C37 C42 C43 -173(3) . . . . ?
O16 C37 C42 C43 -5(4) . . . . ?
C40 C41 C42 C37 -1(5) . . . . ?
C40 C41 C42 C43 175(3) . . . . ?
C37 C42 C43 C44 77(4) . . . . ?
C41 C42 C43 C44 -99(3) . . . . ?
C37 C42 C43 C45 -149(3) . . . . ?
C41 C42 C43 C45 34(4) . . . . ?
C37 C38 C46 C47 -108(3) . . . . ?
C39 C38 C46 C47 66(3) . . . . ?
C37 C38 C46 C48 124(3) . . . . ?
C39 C38 C46 C48 -62(3) . . . . ?
C54 C49 C50 C51 -4(4) . . . . ?
O20 C49 C50 C51 -178(2) . . . . ?
C54 C49 C50 C58 175(2) . . . . ?
O20 C49 C50 C58 1(3) . . . . ?
C49 C50 C51 C52 3(4) . . . . ?
C58 C50 C51 C52 -176(3) . . . . ?
C50 C51 C52 C53 -1(5) . . . . ?
C51 C52 C53 C54 0(5) . . . . ?
C50 C49 C54 C53 3(4) . . . . ?
O20 C49 C54 C53 177(2) . . . . ?
C50 C49 C54 C55 -173(2) . . . . ?
O20 C49 C54 C55 2(3) . . . . ?
C52 C53 C54 C49 -1(4) . . . . ?
C52 C53 C54 C55 175(3) . . . . ?
C49 C54 C55 C56 -150(3) . . . . ?
C53 C54 C55 C56 34(4) . . . . ?
C49 C54 C55 C57 81(3) . . . . ?
C53 C54 C55 C57 -95(3) . . . . ?
C49 C50 C58 C60 -111(3) . . . . ?
C51 C50 C58 C60 68(3) . . . . ?
C49 C50 C58 C59 121(3) . . . . ?
C51 C50 C58 C59 -60(3) . . . . ?
C66 C61 C62 C63 1(3) . . . . ?
O24 C61 C62 C63 178.5(18) . . . . ?
C66 C61 C62 C70 -179(2) . . . . ?
O24 C61 C62 C70 -2(3) . . . . ?
C61 C62 C63 C64 0(3) . . . . ?
C70 C62 C63 C64 -180(2) . . . . ?
C62 C63 C64 C65 -2(4) . . . . ?
C63 C64 C65 C66 4(4) . . . . ?
C64 C65 C66 C61 -3(3) . . . . ?
C64 C65 C66 C67 176(2) . . . . ?
C62 C61 C66 C65 0(3) . . . . ?
O24 C61 C66 C65 -177.1(19) . . . . ?
C62 C61 C66 C67 -178(2) . . . . ?
O24 C61 C66 C67 5(3) . . . . ?
C65 C66 C67 C69 -81(3) . . . . ?
C61 C66 C67 C69 97(3) . . . . ?
C65 C66 C67 C68 42(4) . . . . ?
C61 C66 C67 C68 -140(3) . . . . ?
C61 C62 C70 C71 125(2) . . . . ?
C63 C62 C70 C71 -56(3) . . . . ?
C61 C62 C70 C72 -115(2) . . . . ?
C63 C62 C70 C72 65(3) . . . . ?
C6 C1 O4 P1 97(2) . . . . ?
C2 C1 O4 P1 -90.1(19) . . . . ?
C18 C13 O8 P2 74(2) . . . . ?
C14 C13 O8 P2 -113.0(17) . . . . ?
C30 C25 O12 P3 88.0(19) . . . . ?
C26 C25 O12 P3 -93(2) . . . . ?
C38 C37 O16 P4 -88(2) . . . . ?
C42 C37 O16 P4 104(2) . . . . ?
C50 C49 O20 P5 -90(2) . . . . ?
C54 C49 O20 P5 95(2) . . . . ?
C62 C61 O24 P6 88(2) . . . . ?
C66 C61 O24 P6 -94(2) . . . . ?
Co1 O1 P1 O2 42.2(13) . . . . ?
Co1 O1 P1 O3 -84.4(11) . . . . ?
Co1 O1 P1 O4 159.4(9) . . . . ?
Co1 O1 P1 Gd1 -40.2(12) . . . . ?
Gd1 O3 P1 O1 117.7(8) . . . . ?
Gd1 O3 P1 O2 -11.8(11) . . . . ?
Gd1 O3 P1 O4 -126.0(7) . . . . ?
C1 O4 P1 O1 1.3(17) . . . . ?
C1 O4 P1 O2 123.2(16) . . . . ?
C1 O4 P1 O3 -122.0(15) . . . . ?
C1 O4 P1 Gd1 -159.8(13) . . . . ?
Co1 O7 P2 O6 -82.1(12) . . . . ?
Co1 O7 P2 O5 42.6(14) . . . . ?
Co1 O7 P2 O8 159.7(10) . . . . ?
Co1 O7 P2 Gd2 -26.6(13) . . . . ?
Gd2 O6 P2 O7 113.3(7) . . . . ?
Gd2 O6 P2 O5 -15.5(9) . . . . ?
Gd2 O6 P2 O8 -130.2(6) . . . . ?
Gd3 O5 P2 O7 29(4) . . . . ?
Gd2 O5 P2 O7 -116.1(7) . . . . ?
Gd3 O5 P2 O6 158(3) . . . . ?
Gd2 O5 P2 O6 13.3(7) . . . . ?
Gd3 O5 P2 O8 -87(3) . . . . ?
Gd2 O5 P2 O8 128.3(6) . . . . ?
Gd3 O5 P2 Gd2 145(3) . . . . ?
C13 O8 P2 O7 5.4(15) . . . . ?
C13 O8 P2 O6 -118.3(14) . . . . ?
C13 O8 P2 O5 127.5(13) . . . . ?
C13 O8 P2 Gd2 -167.6(11) . . . . ?
Gd1 O9 P3 O10 -170(2) . . . . ?
Gd3 O9 P3 O10 5.6(7) . . . . ?
Gd1 O9 P3 O11 63(2) . . . . ?
Gd3 O9 P3 O11 -120.6(7) . . . . ?
Gd1 O9 P3 O12 -54(2) . . . . ?
Gd3 O9 P3 O12 122.4(6) . . . . ?
Gd1 O9 P3 Gd3 -176(2) . . . . ?
Gd3 O10 P3 O9 -6.1(8) . . . . ?
Gd3 O10 P3 O11 119.7(7) . . . . ?
Gd3 O10 P3 O12 -121.8(6) . . . . ?
Co1 O11 P3 O9 37.6(15) . . . . ?
Co1 O11 P3 O10 -83.5(13) . . . . ?
Co1 O11 P3 O12 155.8(11) . . . . ?
Co1 O11 P3 Gd3 -26.8(16) . . . . ?
C25 O12 P3 O9 148.4(14) . . . . ?
C25 O12 P3 O10 -97.7(15) . . . . ?
C25 O12 P3 O11 26.2(16) . . . . ?
C25 O12 P3 Gd3 -151.2(12) . . . . ?
Gd4 O15 P4 O14 -55(3) . . . . ?
Gd4 O15 P4 O13 76(2) . . . . ?
Gd4 O15 P4 O16 -164(2) . . . . ?
Gd3 O14 P4 O15 87.7(15) . . . . ?
Gd3 O14 P4 O13 -43.3(17) . . . . ?
Gd3 O14 P4 O16 -158.2(13) . . . . ?
Gd2 O13 P4 O15 -87.6(11) . . . . ?
Gd2 O13 P4 O14 43.5(13) . . . . ?
Gd2 O13 P4 O16 152.3(9) . . . . ?
C37 O16 P4 O15 -86.1(17) . . . . ?
C37 O16 P4 O14 155.7(16) . . . . ?
C37 O16 P4 O13 37.2(18) . . . . ?
Gd1 O18 P5 O17 -26.7(14) . . . . ?
Gd1 O18 P5 O19 105.0(12) . . . . ?
Gd1 O18 P5 O20 -138.9(11) . . . . ?
Gd3 O17 P5 O18 46.1(13) . . . . ?
Gd3 O17 P5 O19 -87.0(12) . . . . ?
Gd3 O17 P5 O20 156.2(10) . . . . ?
Gd4 O19 P5 O18 -42.3(19) . . . . ?
Gd4 O19 P5 O17 89.3(17) . . . . ?
Gd4 O19 P5 O20 -155.2(15) . . . . ?
C49 O20 P5 O18 -156.3(17) . . . . ?
C49 O20 P5 O17 86.0(18) . . . . ?
C49 O20 P5 O19 -34(2) . . . . ?
Gd1 O21 P6 O22 72.8(11) . . . . ?
Gd1 O21 P6 O23 -54.5(12) . . . . ?
Gd1 O21 P6 O24 -169.6(9) . . . . ?
Gd2 O22 P6 O21 -54.5(12) . . . . ?
Gd2 O22 P6 O23 73.3(11) . . . . ?
Gd2 O22 P6 O24 -173.9(9) . . . . ?
C61 O24 P6 O21 -7.1(18) . . . . ?
C61 O24 P6 O22 114.4(16) . . . . ?
C61 O24 P6 O23 -127.6(16) . . . . ?
Co1 O33 S1 C82 -30.5(14) . . . . ?
Co1 O33 S1 C83 72.6(13) . . . . ?
Gd1 O31 S2 C73 -85.9(19) . . . . ?
Gd1 O31 S2 C74 18(2) . . . . ?
Gd3 O29 S3 C76 -83.6(16) . . . . ?
Gd3 O29 S3 C77 173.1(14) . . . . ?
Gd1 O32 S5 C85 62.4(17) . . . . ?
Gd1 O32 S5 C84 -43.4(18) . . . . ?
C80 S4 O28 Gd4 -78(4) . . . . ?
C79 S4 O28 Gd4 25(4) . . . . ?
C75 S6 O30 Gd2 -115(3) . . . . ?
C87 S6 O30 Gd2 148(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C73 H73A O12 0.96 2.59 3.33(3) 133.6 .
C73 H73C O20 0.96 2.65 3.51(3) 149.1 .
C74 H74B O18 0.96 2.49 3.31(3) 144.2 .
C76 H76A O14 0.96 2.51 3.14(4) 123.6 .
C76 H76A O16 0.96 2.45 3.36(3) 157.8 .
C82 H82C O11 0.96 2.59 3.41(3) 143.8 .
C83 H83A O33 0.96 2.51 3.18(2) 126.3 3_666
C83 H83B O11 0.96 2.59 3.41(2) 143.3 .
C84 H84C O3 0.96 2.60 3.41(3) 142.2 .
C85 H85B O3 0.96 2.56 3.38(3) 143.3 .

_refine_diff_density_max         2.198
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.230

_shelxl_version_number           2012-9


# start Validation Reply Form
_vrf_PLAT222_AJZ611              
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: The structure contains isopropyl groups in the phosphate ligand 
and there are many coordinated dimethylsulfoxide molecules and the U^ij^ 
components of methyl carbon atoms have large values. This results in large 
U(eq) values for hydrogen atoms.
;
_vrf_PLAT214_AJZ611              
;
PROBLEM: Atom O34     (Anion/Solvent) ADP max/min Ratio          5.1 prolat
RESPONSE: Disordered oxygen atom of the lattice water molecule which 
couldn't be modelled. 
;
_vrf_PLAT220_AJZ611              
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Due to poor data quality. The structure contains many isopropyl 
groups in the phosphate ligand and there are many coordinated dimethylsulfoxide 
and methanol molecules and the U^ij^ components of atoms have large values.
;
_vrf_PLAT241_AJZ611              
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        O27 Check 
RESPONSE: Disordered oxygen atom of the methanol molecule coordinated to gadolinium ion.
;
_vrf_PLAT242_AJZ611              
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....         S6 Check 
RESPONSE: Due to poor diffraction data quality and high thermal U^ij^ components 
of the disordered isopropyl groups, coordinated DMSO and methanol solvent molecules.
;
_vrf_PLAT306_AJZ611              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O34 Check 
RESPONSE: Hydrogen atoms couldn't be located.
;
_vrf_PLAT342_AJZ611              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0362 Ang.  
RESPONSE: Due to poor diffraction data quality.
;
_vrf_PLAT420_AJZ611              
;
PROBLEM: D-H Without Acceptor        O26    -   H26    ..     Please Check 
RESPONSE: H-atoms couldn't be located in the fourier map and were refine 
on calcuated positions.
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# end Validation Reply Form
